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Karlheinz Schwarz
Inst.f. Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna, Austria


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2005

  • Photocatalytic hydrogen production from water-methanol mixtures using N-doped Sr2Nb2O7 under visible light irradiation: Effects of catalyst structure
    Ji, S.M.a, Borse, P.H.a, Kim, H.G.a, Hwang, D.W.b, Jang, J.S.a, Bae, S.W.a, Lee, J.S, Physical Chemistry Chemical Physics, 7,1315-1321, 2005
  • Difference in electronic structure between tetragonal and cubic SrNb O2 N
    Borse, P.H., Kim, H.G., Lee, J.S, Journal of Applied Physics, 98, 043706, 2005
  • Appearence of Room Temperature Ferromagnetism in Cu-doped TiO2-δ Films
    S. Duhalde, M.F. Vignolo, F.Golmar, C. Chiliotte, C.E. Rodríguez Torres, L.A. Errico, A.F. Cabrera, M. Rentería, F.H. Sánchez, and M. Weissmann., Physical Review B 72, 161313 (R) (2005).
  • Electric-Field Gradient Characterization at 181^Ta Impurities in Sapphire Single Crystals
    M. Rentería, G. N. Darriba, L. A. Errico, E. L. Muñoz, and P. D. Eversheim, Physica Status Solidi B 242, 1928 (2005).
  • Electronic structure investigation of Ti3AlC2, Ti3SiC2, and Ti3GeC2 by soft-X-ray emission spectroscopy
    M. Magnuson, J. -P. Palmquist, M. Mattesini, S. Li, R. Ahuja, O. Eriksson, J. Emmerlich, O. Wilhelmsson, P. Eklund, H. Högberg, L. Hultman and U. Jansson, Phys. Rev. B 72 , 245101 (2005).
  • Magnetism in La substituted Sr hexaferrite
    M. Küpferling, P. Novák, K. Knížek, M. W. Pieper, R. Grössinger, G. Wiesinger, M. Reissner, J. Appl. Phys. 97, 10F309 (2005)
  • Application of Density Functional Theory to the Modeling of the Mixed Ionic and Electronic Conductor La2NiO4+d : Lattice Relaxation, Oxygen Mobility, and Energetics of Frenkel Defects
    C. Frayret, A. Villesuzanne, and M. Pouchard, Chem. Mater., 17, 6538 (2005)
  • Energy-loss near-edge structure changes with bond length in carbon systems
    J.T. Titantah, D. Lamoen, Phys. Rev. B72, 193104 (2005)
  • Charge Distribution and Magnetic Interactions in "PrBa2Cu3O 7" with Substitutional Defects and Oxygen Disorder: the ab initio Approach
    Maciej Luszczek, Defect and Diffusion Forum , 242 - 244, 95, (2005)
  • First-principles calculations of 002 structure factors for electron scattering in strained InxGa1-xAs
    A. Rosenauer, M. Schowalter, F. Glas, D. Lamoen, Phys. Rev. B 72, 085326 (2005)
  • sp3 /sp2 characterization of carbon materials from first-principles calculations: x-ray photoelectron versus high energy electron energy-loss spectroscopy techniques
    J.T. Titantah, D.Lamoen, Carbon 43, 1311 (2005)
  • Full potential calculation of structural, electronic and optical properties of KMgF3
    M. Sahnoun, M. Zbiri, C. Daul, R. Khenata, H. Baltache, M. Driz, Materials Chemistry and Physics, Volume 91, Issue 1, Pages 185-191,2005
  • First-principles calculations of optical properties of GeC, SnC and GeSn under hydrostatic pressure
    M. Sahnoun, R. Khenata, H. Baltache, M. Rérat, M. Driz, B. Bouhafs, B. Abbar, Physica B: Condensed Matter, Volume 355, Issues 1-4, Pages 392-400,2005
  • First-principles study of structural, elastic and high-pressure properties of cerium chalcogenides
    A. Bouhemadou, R. Khenata, M. Sahnoun, H. Baltache, M. Kharoubi, Physica B: Condensed Matter, Volume 363, Issues 1-4, Pages 255-261,2005
  • S. Schnabel, C. Röhr:
    Gemischte Thio/Oxo-Orthovanadate Na3[VSxO4-x] (x=2, 3): Darstellung -- Strukturen -- Eigenschaften
    Z. Naturforsch. 60b, 419-425 (2005).
  • On the Lamellar Compounds CuBiP2Se6, AgBiP2Se6 and AgBiP2S6. Antiferroelectric Phase Transitions Due to Cooperative Cu+ and Bi3+ Ion Motion
    Gave, M. A.; Bilc, D.; Mahanti, S. D.; Breshears, J. D.; Kanatzidis, M. G., Inorg. Chem.; 2005; 44(15); 5293-5303.
  • Difference in electronic structure between tetragonal and cubic SrNbO2N
    P.H.Borse, Kim H. G. and Lee J. S., J.Appl.Phys. 98, 043706, 2005
  • Anisotropic normal-state properties of the MgBi2 superconductor
    Pablo de la Mora, Miguel Castro, Gustavo Tavizon, Journal of Physics: Condensed Matter 17, 965-978 (2005)
  • On the structure of lithium peroxide, Li2O2
    Luis Cota, Pablo de la Mora, Acta Crystallographica, section B; Structural Science 61, 133-136 (2005)
  • First-principles investigation of "SnO2" at high pressure
    F. El Haj Hassan, A. Alaeddine, M. Zoaeter and I. Rachidi, Int. J. Mod. Phys. B, 19 (2005) 4081-4092.
  • First-principles investigation of "SnO2" at high pressure
    F. El Haj Hassan, A. Alaeddine, M. Zoaeter and I. Rachidi, Int. J. Mod. Phys. B, 19 (2005) 4081-4092.
  • Structural and electronic properties of the wide-gap "Zn1-xMgxS", Zn1-xMgxSe and Zn1-xMgxTe ternary alloys
    Z. Charifi, F. El Haj Hassan, H. Baaziz, Sh. Khosravizadeh, S. J. Hashemifar, and H. Akbarzadeh, J. Phys.: Condens. Matter, 17, (2005) 7077-7088.
  • Theoretical study of the gap bowing in BNxSb1-x, BPxSb1-x and BAsxSb1-x ternary alloys
    F. El Haj Hassan, Phys. Stat. Sol. (b), 242 (2005) 3129-3137.
  • Band structure of bcc selenium under high pressure
    F. El Haj Hassan, M. Zoaeter and A.Hijazi, Fizika A 14 (2005) 245-254.
  • Preserving the half-metallicity at the Heusler alloy Co2MnSi(001) surface: A density functional theory study
    S. Javad Hashemifar, Peter Kratzer, Matthias Scheffler, PHYSICAL REVIEW LETTERS, 94, 096402, 2005
  • Strong polaronic effect on rutile TiO2 electronic bandedges,
    C. Persson and A. Ferreira da Silva,, Appl. Phys. Lett. 86, 231912 (2005).
  • Influence of rhodamine 6G doping on the optical properties of TiO2 sol-gel films
    S. A. Tomás, S. Stolik, R. Palomino, R. Lozada, C. Persson, I. Pepe, and A. Ferreira da Silva, , J. Appl. Phys. 98, 073516 (2005).
  • Optical and electronic characterization of the band structure of blue methylene and rhodamine 6G-doped TiO2 Sol-Gel nanofilms
    S. A. Tomás, R. Palomino, R. Lozada, E. F. da Silva Jr., E. A. de Vasconcelos, W. M. de Azevedo, C. Persson, I. Pepe, D. G. F. David and A. Ferreira da Silva, Microelectron. J. 36, 570 (2005).
  • Electronic and optical properties of wurtzite and zinc-blende TlN and AlN
    A. Ferreira da Silva, N. Souza Dantas, J. Souza de Almeida, R. Ahuja, and C. Persson,, J. Cryst. Growth 281, 151 (2005).
  • Optical properties of rhodamine 6G-doped TiO2 sol-gel films,
    S. A. Tomás, S. Stolik, R. Palomino, R. Lozada, C. Persson, R. Ahuja, I. Pepe, and A. Ferreira da Silva, , J. de Physique IV 125, 415 (2005).
  • Moessbauer effect and first principle calculations of the electronic structure and hyperfine interaction parameters of Hf2Fe
    J. Belosevic-Cavor, V. Koteski, G. Concas, B. Cekic, N. Novakovic and G. Spano , Journal of Physics and Chemistry of Solids, Volume 66, Issue 10, Pages 1815-1819, October 2005
  • Influence of Ni doping on the electronic structure of Ni2MnGa
    A. Chakrabarti, C. Biswas, S. Banik, R. S. Dhaka, A. K. Shukla, S. R. Barman, Phys. Rev. B, 72, 073103 (2005)
  • Structural and electronic properties of Ni2MnGa
    S. R. Barman, S. Banik, and A. Chakrabarti, Phys. Rev. B 72, 184410 (2005)
  • Design of magnetic materials: the electronic structure of the ordered, doped Heusler compound Co2Cr1−xFexAl
    G. H Fecher, H. C. Kandpal, S. Wurmehl, J. Morais, H.-J. Lin, H.-J. Elmers, G. Schönhense, and C. Felser, J. Phys.: Condens. Matter 17, 7237 (2005)
  • Geometric, electronic, and magnetic structure of Co2FeSi: Curie temperature and magnetic moment measurements and calculations
    S. Wurmehl, G. H. Fecher, H. C. Kandpal, V. Ksenofontov, C. Felser, H.-J. Lin, and J. Morais, Phys. Rev. B 72, 184434 (2005)
  • Continuity of Ce 4f electronic structure across the quantum critical point: A resonant photoemission study on CeNi1–xCoxGe2
    H. J. Im, Takahiro Ito, J. B. Hong, Shin-ichi Kimura, Y. S. Kwon, Phys. Rev. B 72, 220405(R) (2005)
  • Fermi-surface-induced lattice distortion in NbTe2
    Corsin Battaglia, Hervé Cercellier, Florian Clerc, Laurent Despont, Michael Gunnar Garnier, Christian Koitzsch, Helmuth Berger, László Forró, Claudia Ambrosch-Draxl, Philipp Aebi, Physical Review B, 72, 195114, 2005
  • Ab Initio Calculations of Plasmons and Interband Transitions in the Low-Loss Electron Energy-Loss Spectrum
    V. J. Keast, Journal of Electron Spectroscopy and Related Phenomena 143 (2005) 97–104
  • Atomic Structure of MBE-Grown GaAs Nanowhiskers
    I. P. Soshnikov, G.E. Tsyrlin, A. A. Tonkikh, Phys. Solid State, vol. 47, p. 2213, (2005)
  • Electron-induced Two-Electron Emission from Ultrathin Magnetic Films
    U. Ruecker, H. Gollisch and R. Feder, Phys. Rev. B 72 (2005) 214424
  • 95Mo MAS NMR at high-field: improved measurements and structural analysis of the quadrupole interaction in monomolybdates and isopolymolybdates
    J.-B. d’Espinose de Lacaillerie, F. Barberon, K. V. Romanenko, O. B. Lapina, L. Le Polles, R. Gautier, Z. Gan, J. Phys. Chem. B 2005, 109, 14033-14042
  • Crystal structure and electric field gradients of PbZrO3 from density functional calculations
    M.D. Johannes, D.J. Singh, Phys. Rev. B, 71, 212101, 2005
  • Magnetic coupling between non-magnetic ions: Eu3+ in EuN and EuP
    M.D. Johannes, W.E. Pickett, Phys. Rev. B, 72, 195116, 2005
  • High-resolution angle-resolved photoemission investigation of the electronic structure of Cr-intercalated 1T-TiTe2
    T. V. Kuznetsova, A. N. Titov, Yu. M. Yarmoshenko, E. Z. Kurmaev, A. V. Postnikov, V. G. Pleschev, B. Eltner, G. Nicolay, D. Ehm, S. Schmidt, F. Reinert, and S. Hüfner, Physical Review B 72, 085418 (2005)
  • Electronic structure of highly ordered Sr2FeMoO6: XPS and XES studies
    K. Kuepper, M. Kadiroglu, A. V. Postnikov, K. C. Prince, M. Matteucci, V. R. Galakhov, H. Hesse, G. Borstel, and M. Neumann, Journal of Physics: Condensed Matter 17(27), 4309 (2005)
  • Cohesive and magnetic properties of Ni, Co, and Fe on W(100), (110), and (111) surfaces: A first-principles study
    S. F. Huang, R. S. Chang, T. C. Leung, and C. T. Chan, PHYSICAL REVIEW B 72, 075433 (2005)
  • From molecular picture to the band structure of cubic and tetragonal barium titanate
    Andrzej Kolezynski, Katarzyna Tkacz-Smiech, Ferroelectrics, 314, 123, 2005
  • Magnetic Moments and Hyperfine Magnetic Fields in Ordered and Disordered Quasi-Binary $Fe75(Si1-xGex)25 Alloys
    A. K. Arzhnikov, L. V. Dobysheva, G. N. Konygin, and E. P. Elsukov, Physics of the Solid State, Vol. 47, No. 11, 2005, pp. 2063-2071
  • Atomic-orbital analysis of the Cu Fermi surface by two-dimensional photoelectron spectroscopy
    FumihikoMatsui, Hiroaki Miyata, Oliver Rader, Yoji Hamada, Yojiro Nakamura, Koji Nakanishi, Koji Ogawa, Hidetoshi Namba, Hiroshi Daimon, Physical Review B, 72, 195417-1-5, (2005)
  • Jahn-Teller stabilization of a "polar" metal oxide surface: Fe3O4(001)
    R. Pentcheva, F. Wendler, H.L. Meyerheim, W. Moritz, N. Jedrecy, and M. Scheffler, Phys. Rev. Lett. 94, 126101, (2005).
  • Surface Electronic Structure of the Fe3O4(100): Evidence of a Half-Metal to Metal Transition
    M. Fonin, R. Pentcheva, Yu. S. Dedkov, M. Sperrlich, D.V. Vyalikh, M. Scheffler, U. Rüdiger, and G. Güntherodt, Phys. Rev. B 72, 104436 (2005)
  • Ab initio Study of Microscopic Processes in the Growth of Co on Cu(001)
    R. Pentcheva , Appl. Phys. A 80, 971 (2005).
  • Nature of Magnetism in Ca3Co2O6
    Hua Wu, M.W. Haverkort, Z. Hu, D.I. Khomskii, and L.H. Tjeng, Phys. Rev. Lett. 95, 186401 (2005)
  • First-principles study of thin magnetic transition-metal silicide films on Si(001)
    Hua Wu, Peter Kratzer, and Matthias Scheffler, Phys. Rev. B 72, 144425 (2005)
  • First-principles calculations of the structural, electronic and optical properties of IIA-IV antifluorite compounds
    O. Benhelal, A. Chahed, S. Laksari, B. Abbar, B. Bouhafs, and H. Aourag, Phys. stat. sol. (b), 242, 2022-2032, 2005
  • First-principles calculations of the structural, electronic and optical properties of AgGaS2 andAgGaSe2
    A. Chahed, O. Benhelal, S. Laksari, B. Abbar, B. Bouhafs, N. Amrane, Physica B 367 (2005) 142–151
  • Multiple-magnetic field La-139 NMR and density functional theory investigation of the solid lanthanum(III) halides
    Kristopher J. Ooms, Kirk W. Feindel, Mathew J. Willans, Roderick E. Wasylishen, John V. Hanna, Kevin J. Pike, Mark E. Smith, Solid State Nuclear Magnetic Resonance, V28, 125-134, 2005
  • Comparison of empirical bond-valence and first-principles energy calculations for a complex structural instability
    I. Etxebarria, J.M. Perez-Mato, A. Garcia, P. Blaha, K. Schwarz, J. Rodriguez-Carvajal, Phys. Rev. B72, 174108 (2005)
  • Mössbauer study of LaNiSn and NdNiSn compounds and their deuterides
    P. Palade, G. Principi, T. Spataru, P. Blaha, K. Schwarz, V. Kuncser, S. Lo Russo, S. Dal Toe, V. Yartys, Journal of Radioanalytical and Nuclear Chemistry, 266 (2005), 553 - 556.
  • Magnetic properties of NbNi2B2C from first principles
    M. Divis, J. Rusz, H. Michor, G. Hilscher, P. Blaha, K. Schwarz, Journal of Alloys and Compounds, 403 (2005), 29 - 33.
  • Fermi surface and electron correlation effects of ferromagnetic iron
    J.Schaefer, M.Hoinkis, Eli Rotenberg, P.Blaha and R.Claessen, Phys.Rev. B72, 155115 (2005)
  • Structural investigations of beta-CaAlF5 by coupling powder XRD, NMR, EPR and spectroscopic parameter calculations
    M.Body, G.Silly, C.Legein, J.Y.Buzare, F.Calvayrac, P.Blaha, J. Solid State Chem. 178, 3637 (2005)
  • First-principles study of structural and electronic properties of BaTiO3(001) oxygen-vacancy surfaces
    Meng-Qiu Cai,1,3 Yong-Jun Zhang,2 Zhen Yin,3 and Ming-Sheng Zhang3, Physical Review B 72, 075406 (2005)
  • Structural Changes and Jahn-Teller-Effect of "K2CuF4 under Pressure
    Ching Tarng Liang and Klaus-Dieter Schotte, Journal of the Physical Society of Japan Vol.74 No.12, pp. 3221-3226 (2005)
  • Ab initio study of structural parameters and gap bowing in zinc-blende AlxGa1-xN and AlxIn1-xN alloys
    M. B. Kanoun, S. Goumri-Said, A. E. Merad, and H. Mariette , Journal of Applied Physics 98, 063710 (2005)
  • Electronic structure of Li2Pd3B and Li2Pt3B
    Sharat Chandra, S. Mathi Jaya, M.C. Valsakumar, Physica C 432, 116 (2005)/LI>
  • First-principle calculations of the linear and nonlinear optical response for GaX (X = As, Sb, P)
    Ali Hussain Reshak, Eur. Phys. J. B 47, 503-508 (2005)
  • Linear, nonlinear optical properties and birefringence of AgGaX2 (X=S, Se, Te) compounds.
    Ali Hussain Reshak, Physica B 369, 1-4, pp 243-253 (2005)
  • High-temperature anti-Invar behavior of gamma-Fe precipitates in "Fex""Cu100-x" solid solutions: Ferromagnetic phases
    S. L. Palacios, R. Iglesias, D. Martínez-Blanco, P. Gorria, M. J. Pérez, J. A. Blanco, A. Hernando, and K. Schwarz, Physical Review B, 72, 172401, 2005
  • First-principles study of the phase transition of HgS from cinnabar to rocksalt structure
    Shao-Rui Sun and Yu-Hui Dong, PHYSICAL REVIEW B 72, 174101, 2005
  • Electronic properties of the binary noble metal nitride PtN: First-principles calculations
    M B Kanoun and S Goumri-said, PHYSICAL REVIEW B 72, 113103 (2005)
  • FIRST PRINCIPLES CALCULATION OF THE ELECTRONIC AND STRUCTURAL PROPERTIES OF USn3 USING LDA+U METHOD
    A. POURGHAZI and Z. NOURBAKHSH, International Journal of Modern Physics B, Vol. 19, No. 18 (2005) 3049
  • Structural, electronic and optical properties of fluorite-type compounds.
    R.Khenata ,B.Daoudi ,M.Sahnoun, ,H.Baltache ,M.R Rerat ,Ali.H.Reshak ,B.Bouhafs ,H.Abid,andM.Driz., Eur. Phys. J. B 47, 63-70 (2005).
  • Full-potential calculations of structural, elastic and electronic properties of MgAl2O4 and ZnAl2O4 compounds.
    . R. Khenata , M. Sahnoun, H. Baltache , M. Rérat , Ali. H. Reshak, Y. Al- Douri, B. Bouhafs., Physics Letters A, Vol. 344, issues 2-4, 271-279 (2005).
  • First-principle calculations of structural, electronic and optical properties of BaTiO3 and BaZrO3 under hydrostatic pressure.
    R. Khenata, M. Sahnoun, H. Baltache, M. Rérat, Ali. H. Reshak, N. Illes, B. Bouhafs, Solid State Communications, Vol. 136, Issue 2, 120-125 (2005).
  • Robust Half-Metallic Character and Large Oxygen Magnetism in a Perovskite Cuprate
    Xiangang Wan, Masanori Kohno, and Xiao Hu, Phys. Rev. Lett. 95, 146602 (2005)
  • Photoemission of a Quantum Cavity with a Nonmagnetic Spin Separator
    C. Koitzsch, C. Battaglia, F. Clerc, L. Despont, M. G. Garnier, and P. Aebi, Physical Review Letters, 95, 126401, 2005
  • X-ray absorption near-edge structure and valence state of Mn in (Ga,Mn)N
    A. Titov, X. Biquard, D. Halley, S. Kuroda, E. Bellet-Amalric, H. Mariette, J. Cibert, A. E. Merad, G. Merad, M. B. Kanoun, E. Kulatov, and Yu. A. Uspenskii, Phys. Rev. B 72, 115209 (2005)
  • Synthesis and characterization of [PtIn6](GeO4)2O and its solid solution [PtIn6(GaO4)2-x(GeO4)xOx/2 (0 < x < 2): Gradual color change of the solid solution from black (x = 0) to yellow (x = 2) as a consequence of quantum dot effect
    J. Köhler, H. Friedrich, M.-H. Whangbo and A. Villesuzanne, J. Am. Chem. Soc. 127, 12990-12996 (2005)
  • First-principles study of the optical properties of PbTiO3
    S. M. Hosseini T. Movlarooy and A. Kompany, Eur. Phys. J. B 46 463-496 (2005)
  • Influence of La on electronic structure of alpha-Al2O3 high k-gate from first principles
    S. M. Hosseini, H.A. Rahnamaye Aliabad, A. Kompany , Ceramics Internationa 31 (2005) 671-675
  • First-principles calculations on the origins of the gap bowing in BeSxSe1-x, BeSxTe1-x and BeSexTe1-x alloys
    Fouad El Haj Hassan, Phys. stat sol (b), 242, 909 (2005)
  • Theoretical analysis of the structural and electronic properties of bcc tellurium under high pressure
    F. El Haj Hassan, A.Hijazi, M. Zoaeter and F. Bahsoun, Physica B, 363, 82 (2005)
  • High-pressures study of structural and electronic properties of calcium chalcogenides
    Z. Charifi, H. Baaziz, F. El Haj Hassan and N. Bouarissa, J. Phys.: Condens. Matter, 17, 4083 (2005)
  • First-principles investigation of BNxP1-x, BNxAs1-x and BPxAs1-x ternary alloys
    F. El Haj Hassan, and H. Akbarzadeh, Material Science and Engineering B, 121, 171 (2005)
  • Electron density distribution and bond critical point properties for forsterite, Mg2SiO4, determined with synchrotron single crystal X-ray diffraction data
    A. Kirfel, T. Lippmann, P. Blaha, K. Schwarz, D. Cox, K. Rosso, G. Gibbs, Physics and Chemistry in Minerals, 32, 301 - 313 (2005).
  • Magnetic and half-metallic properties of the full-Heusler alloys Co2TiX (X=Al,Ga;Si,Ge,Sn;Sb)
    S. Lee, T.D. Lee, P. Blaha, K. Schwarz, Journal of Applied Physics, 97, 10C307 (2005).
  • Comparative electronic band structure study of the intrachain ferromagnetic versus antiferromagnetic coupling in the magnetic oxides Ca3Co2O6 and Ca3FeRhO6
    A. Villesuzanne and M.-H. Whangbo, Inorg. Chem. 44, 6339-6345 (2005)
  • Unpaired spin populations and spin-pairing tendencies of the nonequivalent vanadium sites of the magnetic metal NaV6O11 investigated by electronic band structure calculations and spin dimer analysis
    A. Villesuzanne, M.-H. Whangbo and H.-J. Koo, Chem. Mater. 17, 4344-4349 (2005)
  • Spin dimer and electronic band structure analyses of the ferromagnetism versus antiferromagnetism in SeCuO3 and TeCuO3
    A. Villesuzanne, M.-H. Whangbo , M. A. Subramanian and S. F. Matar, Chem. Mater. 17, 4350-4355 (2005)
  • Pd bonded to Nb(100): Dependence of noble metal and ferromagnetic characteristics on film thickness
    E. Hueger and K. Osuch, Phys. Rev. B 72 085432 (2005)
  • First-principles study of the optical properties of pure alpha-Al and La aluminates
    S.M. Hosseini, H.A. Rahnamaye Aliabad and A. Kompany , Eur. Phys. J. B 43, 439-444 (2005)
  • Scissors implementation within length-gauge formulations of the frequency-dependent nonlinear optical response of semiconductors
    F. Nastos, B. Olejnik, K. Schwarz, J. Sipe, Physical Review B, 72 (2005), 045223
  • Crystal-field splitting for low symmetry systems in ab initio calculations
    S. V. Streltsov, A. S. Mylnikova, A. O. Shorikov, Z. V. Pchelkina, D. I. Khomskii and V. I. Anisimov, Phys. Rev. B 71, 245114 (2005)
  • Alloying of Pd thin films with Nb(100)
    E. Hueger, H. Wormeester and K. Osuch, Journal of Electr. Spectr. 148 80 2005
  • The growth of noble metals in (11$\bar{2}$0)-oriented hexagonal close-packed nano-films by epitaxy on Nb(001) Nb(100)
    E. Hueger and K. Osuch, Thin Solid Films 488 291 2005
  • Making a noble metal of Pd
    E. Hueger and K. Osuch, Europh. Lett. 71 276 2005
  • Electronic structure and electron energy-loss spectra of Sr0.35CoO2
    R.J. Xiao, H.X. Yang, L.F. Xu, H.R. Zhang, Y.G. Shi, J.Q. Li, Solid State Communications 135, 687–691 (2005)
  • First-principles investigation of electronic structure and magnetic properties in ferromagnetic Ga1-xMnxN and Al1-xMnxN
    M B Kanoun, S Goumri-Said, A E Merad and J Cibert, Journal of Physics D: Applied Physics 38, 1853-1859 (2005)
  • Atomic and electronic structure of Mo6S9-xIx nanowires
    A Meden, A Kodre, J Padeznik Gomilsek, I Arcon, I Vilfan, D Vrbanic, A Mrzel and D Mihailovic, Nanotechnology Vol. 16 pp. 1578-1583 (2005)
  • Observation of Unusual Hysteretic Magnetic Properties of the Rare Earth Intermetallic Compound PrMnSi2: Magnetic Susceptibility, Magnetization, Heat Capacity, and Electronic Band Structure Studies
    Sang-Hwan Kim, Dong-Kyun Seo, Reinhard K. Kremer, Jürgen Köhler, Antoine Villesuzanne, and Myung-Hwan Whangbo, Chem. Mater. 17, 3711, 2005
  • Ab initio calculation of electronic structure and electric field gradient in Pu3Sn and PuSn3
    S. M. Baizaee and A. Pourghazi, Physica B, 358 , 247–255 (2005)
  • Twofold symmetry in the surface electronic structure of ZnSe(0 0 1)-c(2 × 2): Theory and experiment
    L. Plucinski, W. Weigand, C. Kumpf, C. Heske, R. Kosuch, T. Schallenberg, L.W. Molenkamp, E. Umbach and R.L. Johnson, Surface Science, Volume 585, Issues 1-2, 1 July 2005, Pages 95-100
  • X-ray spectroscopic study of the electronic structure of the high-dielectric-constant material CaCu3Ti4O12
    Cormac McGuinness, James E. Downes, Paul Sheridan, P.-A. Glans, Kevin E. Smith, W. Si and Peter D. Johnson, PHYSICAL REVIEW B, 71, 195111, 2005
  • Magnetism of UPtAl and UIrAl; LDA+U calculations
    J. Rusz, M. Divis, Journal of Magnetism and Magnetic Materials 290-291 (2005) 367-370
  • Calculation of crystal field for PrO2
    M. Divis, J. Rusz, Journal of Magnetism and Magnetic Materials 290-291 (2005) 1015-1017.
  • Influence of isoelectronic substitutions on the magnetism of UCoAl
    A.V. Andreev, N.V. Mushnikov, M. Divis, F. Honda, V. Sechovsky, T. Goto, Physical Review B 71 (2005) 094437.
  • Random-phase approximation for critical temperatures of collinear magnets with multiple sublattices: GdX compounds (X = Mg, Rh, Ni, Pd)
    J. Rusz, I. Turek, M. Divis, Physical Review B 71 (2005) 174408.
  • Electronic structure and volume magnetostriction of rare-earth metals and compounds
    I. Turek, J. Rusz, M. Divis, Journal of Magnetism and Magnetic Materials 290-291 (2005) 357-363.
  • First-principles calculation of the electronic structure and EELS spectra at the graphene/Ni(111) interface
    G. Bertoni, L. Calmels, A. Altibelli, V. Serin, Phys. Rev. B 71, 075402 (2005)
  • Strain Induced Half-Metal to Semiconductor Transition in GdN
    Chun-gang Duan, R. F. Sabiryanov, Jianjun Liu, and W. N. Mei, P. A. Dowben and J. R. Hardy, Phys. Rev. Lett. 94, 237201 (2005)
  • The nature of the hydrogen bond in the LaNiSnH2 and NdNiSnH
    T. Spataru, P. Palade, G. Principi, P. Blaha, K. Schwarz, V. Kuncser, S. Lo Russo, S. Dal Toe, V. Yartys, Journal of Chemical Physics, 122, 124703 (2005)
  • Ab initio phonon calculations for the layered compound TiOCl
    Leonardo Pisani and Roser Valentí , Phys. Rev. B 71, 180409(R) (2005)
  • First-principles study on the (001) surface of cubic PbZrO3 and PbTiO3
    Yuan Xu Wang, M Arai, T Sasaki, C L Wang and W L Zhong, Surface Science, 585, 75-84, 2005
  • Band structure and optical response of 2H-Mo X2 compounds ( X=S , Se, and Te)
    Ali Hussain Reshak and S. Auluck, Phys. Rev. B 71, 155114 (2005)
  • Ab initio calculations of the electronic and optical properties of 1T-HfX2 (X = S, Se and Te) compounds
    Ali Hussain Reshak and S. Auluck, Physica B 363, 1-4, pp 25-31 (2005)
  • Semimetallic antiferromagnetism in the half-Heusler compound CuMnSb
    T.Jeong, Ruben Weht and W.E.Pickett, PRB 71, 184103(2005)
  • Effects of Sr doping on the magnetic properties of SrxBa1-xCoO3
    V. Pardo, J. Rivas, and D. Baldomir, Appl. Phys. Lett. 86, 202507 (2005)
  • Charge order in Fe3O4. An LDA+U study.
    Madsen, G. K. H.; Novak, P., Europhys. Lett. 2005, 777-783, 2005
  • Refinement of Borate Structures from 11B MAS NMR spectroscopy and DFT calculations of 11B electric field
    Hansen, M. R. Madsen, G. K. H.; Jakobsen, H. J.; Skibsted, J. , J. Phys. Chem. A 109, 1989-1997,2005
  • Synthesis, crystal structure, magnetic properties and electronic structure of the new ternary vanadate CuMnVO4
    H. Ben Yahia, E. Gaudin, J. Darriet, M. Banks, R. K. Kremer, A. Villesuzanne and M.-H. Whangbo, Inorg. Chem. 44, 3087 (2005)
  • Effects of pressure on the electric field gradient in USn3
    Z Nourbakhsh, H Akbarzadeh and A Pourghazi, J. Phys.: Condens. Matter ,17 ,2407–2418 (2005)
  • Subsurface miscibility of metal overlayers with V, Nb and Ta substrates.
    E. H\"uger, H. Wormeester and K. Osuch, Surf. Sci 580 173 (2005)
  • First principles studies of the dependence of magnetism on the crystal phase in 4d and 5d late transition metals.
    E. H\"uger and K. Osuch, Eur. Phys. J. B 44 145 (2005)
  • Palladium in GaN: a 4d metal ordering ferromagnetically in a semiconductor.
    K. Osuch, E. Lombardi and L. Adamowicz, Phys. Rev. B 71 165213 (2005)
  • Ab initio electronic structure of rare earth orthoferrites
    M. Iglesias, A. M. Rodriguez, P. Blaha, D. Baldomir, M. Pereiro, J. Botana, J. Arias, K. Schwarz, Journal of Magnetism and Magnetic Materials, 290-291 (2005), 396 - 399
  • Bandstructure study of magnetic and orbital order in BaCoO3
    V. Pardo, P. Blaha, M. Iglesias, D. Baldomir, K. Schwarz, M. Pereiro, J. Botana, J. Arias, Journal of Magnetism and Magnetic Materials, 290-291 (2005), 349 - 352.
  • Electric Field Gradients in Cuprates: Does LDA+U give the Correct Charge Distribution ?
    P. Blaha, K. Schwarz, P. Novak, International Journal of Quantum Chemistry, 101 (2005), 550 - 556
  • Full-potential investigation of the electronic and optical properties of stressed CdTe and ZnTe
    A.E. Merad , M.B. Kanoun, G. Merad, J. Cibert and H. Aourag, Materials Chemistry and Physics Volume 92, Issues 2-3 , 15 August 2005, Pages 333-339
  • Calculation of bridging oxygen O-17 quadrupolar coupling parameters in alkali silicates: A combined ab initio investigation
    Ted M. Clark and Philip J. Grandinetti, Solid State Nuclear Magnetic Resonance, 27, 233, 2005
  • FPLAPW calculations of the electronic and optical properties of the 1T and 2H phases of TaS2 and TaSe2.
    Ali Hussain Reshak, and S. Auluck,, Physica B 358, 158 (2005).
  • Excitonic properties related to valence band levels split by spin-orbit interaction in layered oxychalcogenide LaCuOCh(Ch=S,Se)
    Hayato Kamioka, Hidenori Hiramatsu, Masahiro Hirano, Kazushige Ueda, Toshio Kamiya and Hideo Hosono, Journal of Luminescence 112 (2005) 66
  • Density-Functional Theory Calculations on the Magneto-Optical Kerr Effects in Co2TiSn and Co2ZrSn
    J.Q. Cai, X. M. Tao, W.B.Chen, X.X. Zhao, and M.Q. Tan, Journal of Magnetism and Magnetic Materials, Vol 292C, 476(2005)
  • Platinum nitride with fluorite structure
    R. Yu and X. F. Zhang, Appl. Phys. Lett. 86, 121913 (2005)
  • Analysis of the Spin Exchange Interactions and the Ordered Magnetic Structures of Lithium Transition Metal Phosphates LiMPO4 (M = Mn, Fe, Co, Ni) with the Olivine Structure
    D. Dai, M.-H. Whangbo, H.-J. Koo, X. Rocquefelte, S. Jobic, and A. Villesuzanne, Inorg. Chem. 44, 2407, 2005
  • ab initio computation of the mean inner Coulomb potential of amorphous carbon structures
    M. Schowalter, J.T. Titantah, D. Lamoen, P. Kruse, Appl. Phys. Lett. 86, 112102 (2005).
  • Nanoscale Patterning of Zr-Al-Cu-Ni Metallic Glass Thin Films Deposited by Magnetron Sputtering
    Parmanand Sharma, Wei Zhang, Kenji Amiya, Hisamichi Kimura, and Akhisha Inoue, Journal of Nanoscience and Nanotechnology , Vol. 5, no. 3, pp. 416 (2005)
  • First-principles study of cubic AlxGa1-xN alloys
    Z. Dridi, B. Bouhafs, P. Ruterana, Computational Materials Science 33, 136–140 (2005)
  • Ordering effects on the electronic structures of AlN/GaN, InN/GaN and InN/AlN superlattices
    A. Lakdja, B. Bouhafs, P. Ruterana, Computational Materials Science 33, 157–162 (2005)
  • Composition dependent magnetic properties of iron oxide - polyaniline nanoclusters
    Raksha Sharma, Subhalakshmi Lamba, S. Annapoorni, Parmanand Sharma, Akihisa Inoue, Journal of Applied Physics, Vol. 97, 014311 (2005)
  • Spin state of LaCoO3; dependence on CoO6 octahedra geometry
    K. Knizek, P. Novak, Z. Jirak, Phys. Rev. B 71, 054420 (2005)
  • Orbital Order and Ferrimagnetic Properties of Sr8CaRe3Cu4O24
    Xiangang Wan, Masanori Kohno, and Xiao Hu, Phys. Rev. Lett. 94, 087205 (2005)
  • Electronic structures and ferroelectric properties of ABi2Ta2O9 (A=Ca, Sr, and Ba)
    Meng-Qiu Cai, Zhen Yin and Ming-Sheng Zhang, Solid State Communication,133,663(2005)
  • Cubic binary compounds MnN and MnAs and diluted magnetic Ga1-xMnxN semiconductor alloys: a first-principle study
    R. de Paiva, J.L.A. Alves, R.A. Nogueira, J.R. Leite and L.M.R. Scolfaro, Journal of Magnetism and Magnetic Materials, 288, 384-396, 2005.
  • First-principles calculations on the electronic structure of TiCxN1-x, ZrxNb1-xC and HfCxN1-x alloys
    A. Zaoui, B. Bouhafs, P. Ruterana, Materials Chemistry and Physics 91, 108–115 (2005).
  • First principles study on electronic structure of PbFe0.5Nb0.5O3
    WANG Y X, WANG C L, Zhao M L, Zhang J L, Chinese Physics Letters,22,469,2005
  • The crystal structure and stability of molybdenum at ultrahigh pressures
    F. Jona and P.M. Marcus, J. Phys.: Condens. Matter 17, 1049 (2005).
  • Localization of 5f electrons and phase transitions in americium
    Michel Penicaud, J. Phys.: Condens. Matter 17 257-267 (2005)
  • Density functional theory calculations on microscopic aspects of oxygen diffusion in ceria-based materials
    C. Frayret, A. Villesuzanne, M. Pouchard and S. Matar, International J. of Quantum Chemistry 101, 826 (2005)
  • First-principles study of ferroelectric and nonlinear optical properties in bismuth titanate
    Meng-Qiu Cai, Zhen Yin and Ming-Sheng Zhang, Chemical Physics Letters 401, 405 (2005)

2004

  • Spin transition in LaCoO3 investigated by resonant soft X-ray emission spectroscopy
    M. Magnuson, S. M. Butorin, C. Såthe, J. Nordgren and P. Ravindran, Europhys. Lett. 68 , 289 (2004).
  • Full potential calculation of structural, electronic and elastic properties of alkaline earth oxides MgO, CaO and SrO
    H. Baltache, R. Khenata, M. Sahnoun, M. Driz, B. Abbar, B. Bouhafs, Physica B: Condensed Matter, Volume 344, Issues 1-4, Pages 334-342,2004
  • STM chemical signature of point defects on the MoS2(0001) surface
    J. D. Fuhr, A. Saul, and J. O. Sofo, Phys. Rev. Lett. 92, 026802 (2004)
  • Different wavelength oscillations in the conductance of $5d$ metal atomic chains
    L. de la Vega, A. Martin-Rodero, A. Levy Yeyati, A. Saul, Phys. Rev. B, 70, 113107 (2004)
  • Structural stability of carbon in the face-centered-cubic (Fm3m) phase
    G. Murrieta, A. Tapia, and R. de Coss , Carbon 42, 771 (2004)
  • Absence of metaestable states in strained monoatomic cubic crystals
    M.J. Mehl, A. Aguayo, L.L. Boyer, and R. de Coss, Phys. Rev. B 70, 014105 (2004)
  • Magnetism in Iron as a Function of Pressure
    G. Steinle-Neumann, R. E. Cohen, and L. Stixrude, J. Phys.: Condens. Matter 16, S1109-S1119 (2004)
  • Electronic structure of wurtzite and zinc-blende AlN
    P. Jonnard, N. Capron-Joubert, F. Semond, J. Massies, E. Martinez-Guerrero, H. Mariette, Eur. Phys. J. B42, 351-359 (2004)
  • M. Wendorff, C. Röhr:
    Binäre Indide AInx (x = 1, 2, 4; A = Ca, Sr, Ba, K, Rb): Untersuchungen zu Strukturchemie und chemischer Bindung
    Z. Anorg. Allg. Chem. 630, 2490-2501 (2004).
  • M. Wendorff, C. Röhr:
    Neue Erdalkalimetall-reiche binäre Indide: Ca2In, Sr28In11 und Sr5In3
    Z. Naturforsch. 59b, 619 (2004).
  • F. Emmerling, N. Längin, F. Pickhard, M. Wendorff, C. Röhr:
    Verbindungen mit Pentelid-Hanteln M2: AI11M6 und AII11M10 (A=Rb, Cs, Ba; M=Sb, Bi)
    Z. Naturforsch. 59b 5-15 (2004).
  • F. Emmerling, N. Längin, D. Petri, M. Kroeker, C. Röhr:
    Alkalimetallbismutide ABi und ABi2 (A=K, Rb, Cs) - Synthesen, Kristallstrukturen, Eigenschaften
    Z. Anorg. Allg. Chem. 630 171-178 (2004).
  • Electric field gradients in fluoride crystalline powders : correlation of NMR measurments with ab initio calculations
    G. Silly, C. Legein, J.-Y. Buzaré, F. Calvayrac, , Solid State NMR, 25,241-251, 2004
  • Electronic and optical properties of rutile titanium dioxide,
    A. Ferreira da Silva, I. Pepe, C. S. S. Brasil, D. G. F. David, E. F. da Silva, Jr., C. Persson, T. Lindgren, J. S. de Almeida, C. Moyses Araujo, and R. Ahuja, Phys. Stat. Solidi (c) 1, S241 (2004).
  • Electronic structure of nanostructured ZnO from x-ray absorption and emission
    C. L. Dong, C. Persson, L. Vayssieres, A. Augustsson, T. Schmitt, M. Mattesini, R. Ahuja, C. L. Chang, and J.-H. Guo,, Phys. Rev. B 70, 195325 (2004).
  • Electronic structure, effective masses, and optical properties of rutile titanium dioxide
    C. Persson, C. Moyses Araujo, N. Souza Dantas, E. F. da Silva Jr., S. A. Tomas, W. M. de Azevedo, R. Ahuja, and A. Ferreira da Silva, Proc. of Braz. Mat. Res. Soc. Meeting Oct. 2004 (2004).
  • Spectroscopic properties TiO2 sol-gel films doped with of rhodamine 6G dye,
    W. M. de Azevedo, E. F. da Silva Jr., I. Pepe, A. Ferreira da Silva, S. A. Tomas, S. Stolic, R. Palomino, R. Rozada, C. Persson, and R. Ahuja,, Proc. of Braz. Mat. Res. Soc. Meeting Oct. 2004 (2004).
  • Magnetism and hyperfine magnetic fields in Fe/Cr/Sn/Cr and Cr/Sn multilayers
    A.K. Arzhnikov, L.V.Dobysheva, D.V.Fedorov, JMMM, 272-276 (2004) e905-e906
  • Electron-energy-loss spectra of NiO
    L.V.Dobysheva, P.L. Potapov, D. Schryvers, Phys. Rev. B, 69, 184404, 2004
  • The effects of Ni on structural and electronic properties of BaTiO3 ceramic
    H. Salehi, S. M. Hosseini and N. Shahtahmasebi, Ceramics International, Volume 30, Issue 1, 2004, Pages 81-85
  • First-Principles study of structural,dynamical,and dielectric properties of a-Al2O3
    R.Vali and S.M.Hosseini, Computational Materials Science,31,125-130, (2004)
  • First-Principles Study of the Electronic Structure of BaTiO3 using Different Approximations
    H. Salehi, S. M. Hosseini, and N. Shahtahmasebi , Chinese Journal of Physics 42, 619 (2004)
  • Argon nano-bubbles in Al: a photoemission study
    C. Biswas, A. K. Shukla, S. Banik, S. R. Barman, and Aparna Chakrabarti, Phys. Rev. Lett. 92, 115506 (2004)
  • Hybridization between 4f-5d states in ErAs(100)
    Chun-gang Duan, Takashi Komesu, Hae-Kyung Jeong, Jaewu Choi, C. N. Borca, Wei-Guo Yin, Jianjun Liu, W. N. Mei, P. A. Dowben, A. G. Petukhov, B. D. Schultz, and C. J. Palmstrøm, Surface Review and Letters 11, 531 (2004)
  • Ab initio total energy calculations of copper nitride: the effect of lattice parameters and Cu content in the electronic properties.
    Ma. Guadalupe Moreno A., Alejandro Martinez and Noboru Takeuchi., Solid State Science, 6, 9 (2004)
  • Optical Properties and Two-Dimensional Electronic Structure in Wide-Gap Layered Oxychalcogenide: La2CdO2Se2
    Hidenori Hiramatsu, Kazushige Ueda, Toshio Kamiya, Hiromichi Ohta, Masahiro Hirano, Hideo Hosono, J. Phys. Chem. B 108 (2004) 17344-17351
  • The electronic structure of KTaO3: a combined x-ray spectroscopic study
    K. Kuepper, A. V. Postnikov, A. Moewes, B. Schneider, M. Matteucci, H. Hesse and M. Neumann, J. Phys.: Condens. Matter, 16, 8213–8219 (2004)
  • Density functional theory calculations of energy-loss carbon near-edge spectra of small diameter armchair and zigzag nanotubes: Core-hole, curvature, and momentum-transfer orientation effects
    J.T. Titantah, K. Jorissen, D. Lamoen, Phys. Rev. B 69,125406 (2004)
  • A technique for the sp2/sp3 characterization of carbon materials
    J.T. Titantah, D. Lamoen, Physica Status Solidi (a) 201, 2492 (2004).
  • First-principles calculations of the mean inner coulomb potential for sphalerite type II-VI semiconductors
    M. Schowalter, D. Lamoen, A. Rosenauer, P. Kruse, D. Gerthsen, Appl. Phys. Lett. 85, 4938 (2004).
  • Determination of the electron effective bandmass in amorphous carbon from density functional theory calculations
    J.T. Titantah, D. Lamoen, Phys. Rev. B 70, 033101 (2004).
  • Technique for the sp2 /sp3 characterization of carbon materials: Ab initio calculation of near-edge structure in electron energy-loss spectra
    J.T. Titantah, D. Lamoen, . Rev. B 70, 075115 (2004).
  • Charge transfer and EELS cross sections in Mn and Ti oxides
    P. L. Potapov, K. Jorissen, D. Schryvers, D. Lamoen, Phys. Rev. B 70, 045106 (2004).
  • Magnetism in RECo2 compounds under pressure
    J. Rusz, M. Divis, V. Sechovsky, J. of Magn. and Mag. Mat., 272-276 (2004) e383-e385
  • Electronic structure and lattice geometry of LaPtSn
    M. Divis, B. Janousova, J. Rusz, V. Sechovsky, M. Richter, I. Opahle, J. of Alloys and Comp. 376 (2004), 28-33
  • Electronic structure and magnetic properties of selected UTX compounds: LDA +U approach
    J. Rusz, M. Divis, J. Phys.: Cond. Matt. 16 (2004) 6675-6684
  • Positron annihilation studies of the f-electron character in actinides
    J. Rusz, M. Biasini, A. Czopnik, Phys. Rev. Lett. 93 (2004), 156405
  • Anisotropic magnetic properties and speci¯c-heat study of a TbFe2Si2 single crystal
    M. Mihalik, J. Vejpravova, J. Rusz, M. Divis, P. Svoboda, V. Sechovsky, M. Mihalik, Phys. Rev. B 70 (2004), 134405
  • LDA+U calculations of UPtAl and UIrAl
    J. Rusz, M. Divis, Czech. J. Phys. 54 (2004), D363
  • On the usefulness of the LDA+U calculations of the crystal field in 4f insulators
    M. Divis, J. Rusz, V. Nekvasil, Czech. J. Phys. 54 (2004), D291
  • Room temperature spintronic material – Mn doped ZnO- revisited
    Parmanand Sharma, Amita Gupta, Frank J. Owens, Akhisha Inoue and K. V. Rao, Journal of Magnetism and Magnetic Materials, Vol. 282, 115 (2004)
  • Ab Initio Calculations of Hc2 for Nb, NbSe2, and MgB2
    Masao Arai and Takafumi Kita, J.Phys.Soc.Japan,73,2924,2004
  • The interaction of hydrogen with boron, phosphorus and sulfur in diamond
    E. Lombardi, A. Mainwood and K. Osuch, Phys.Rev.B. 70 205201 (2004)
  • Quantum Well States and Film Structure Journal of Electr. Spectr. {\bf 141} 13 (2004)
    E. H\"uger and K. Osuch, Journal of Electr. Spectr. 141 13 (2004)
  • Metastable phases of silver and gold in hexagonal structure
    F. Jona and P.M. Marcus, J. Phys. C: Condens. Matter 16, 5199 (2004)
  • Electronic states in 1/1 Cd6Yb and 1/1 Cd6Ca: Relativistic, correlation, and structural effects
    E. S. Zijlstra, S. K. Bose, and R. Tamura, Physical Review B 70, 184205 (2004)
  • First-principle calculations of the mean inner Coulomb potential for sphalerite type II-VI semiconductors
    M. Schowalter, D. Lamoen, A. Rosenauer, P. Kruse and D. Gerthsen, Appl. Phys. Lett., 85, 4938, 2004
  • First Principles Calculation of Anomalous Hall Conductivity in Ferromagnetic bcc Fe
    Yugui Yao, Leonard Kleinman, A. H. MacDonald, Jairo Sinova, T. Jungwirth, Ding-sheng Wang, Enge Wang, and Qian Niu, Phys. Rev. Lett. 92, 037204 (2004)
  • Blue luminescence of Au nanoclusters embedded in silica matrix
    S. Dhara, Sharat Chandra, P. Magudapathy, S. Kalavathi, B. K. Panigrahi, C. W. Hsu, C. T. Wu, K. H. Chen and L. C. Chen, Journal of Chemical Physics, volume 121, number 24, pages 12595-12599, December 2004
  • The metal-insulator phase transition in mixed potassium-rubidium electro-sodalites.
    G. K. H. Madsen, Acta Crystallogr. Sect. A, 60, 450, 2004
  • Electronic origin of structural trends across early transition-metal dicilicides: Anormalous behavior of "CrSi2$
    D. A. Pankhurst, D. Nguyen-Manh and D.G. Pettifor, Physical Review B 60, 075113, 2004
  • First-principles calculation of nonlinear surface magneto-optical response of a ferromagnetic multilayer
    N. N. Dadoenkova, T. Andersen, and W. Hübner, Physica Scripta T 109 (2004), 174-179.
  • Competing structural instabilities in the ferroelectric Aurivillius compound SrBi2Ta2O9
    J.M. Perez-Mato, M. Aroyo, A. Garcia, P. Blaha, K. Schwarz, J. Schweifer, K. Parlinsk, Physical Review B 70, 214111 (2004)
  • Geometric Frustration, Electronic Instabilities, and Charge Singlets in Y2Nb2O7
    P. Blaha, D.J. Singh, K. Schwarz, Physical Review Letters 93, 216403 (2004)
  • Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations
    V. Pardo, P. Blaha, M. Iglesias, K. Schwarz, D. Baldomir, J. Arias, Physical Review B70, 144422 (2004)
  • Zinc-blende AlN and GaN under pressure: structural, electronic, elastic and piezoelectric properties
    M B Kanoun, S Goumri-Said, A E Merad, G Merad, J Cibert and H Aourag, Semicond. Sci. Technol. 19 1220-1231 (2004)
  • Evidence for magnetic clusters in BaCoO3
    V. Pardo, J. Rivas, D. Baldomir, P. Blaha, K. Schwarz, J. Arias, Physical Review B70, 212404 (2004)
  • Theoretical investigation of the electronic and optical properties of 1T-ZrX2 (X =S, Se and Te).
    Ali Hussain Reshak and S. Auluck, Physica B 353, 3-4, 230-237 (2004).
  • Calculation of electronic structure at bonding interface between vanadium and oxide ceramics for insulator coating applications
    M. Satou, N. Komatsu, T. Sawada and K. Abe, Journal of Nuclear Materials, Volumes 329-333, Pages 1571-1574, 2004
  • Electronic Quasiparticle Renormalization on the Spin Wave Energy Scale
    J. Schäfer, D. Schrupp, E. Rotenberg, K. Rossnagel, H. Koh, P. Blaha, R. Claessen, Physical Review Letters, 92 (2004), S. 097205 - 097208
  • Competing instabilities in ferroelectric Aurivillius compounds
    J.M. Perez-Mato, P. Blaha, K. Parlinski, K. Schwarz, M. Aroyo, L. Elcoro, Z. Izaola, Integrated Ferroelectrics, 62 (2004), S. 183 - 188
  • The atomistic origin of the inverse piezoelectric effect in α-quartz
    V. Kochin, J. Davaasambuu, U. Pietsch, K. Schwarz, P. Blaha, Journal of Physics and Chemistry of Solids, 65 (2004), S. 1967 - 1972
  • Influence of selected alloying elements on the stability of magnesium dihydride for hydrogen storage applications: A first-principles investigation
    Song Y, Guo ZX, Yang R, PHYS REV B 69 (9): art. no. 094205 MAR 2004
  • Electronic structure and magnetic properties of Al(1-x)Mn(x)N alloys
    R. de Paiva, R. A. Nogueira, J. L. A. Alves, Journal of Applied Physics, 96,6565-6568, 2004
  • Magnetic ground state and Fermi surface of bcc Eu
    J. Kunes and R. Laskowski, Phys. Rev. B 70, 174415, 2004
  • Band structure effects in nitrogen K-edge resonant inelastic X-ray scattering from GaN
    V.N. Strocov, T. Schmitt, J. Rubensson, P. Blaha, P.O. Nilsson, Physica Status Solidi (b), 241 (2004), R27
  • Metallic "Ferroelectricity" in the Pyrochlore Cd2Re2O7
    I. Sergienko, V. Keppens, M. McGuire, R. Jin, J. He, S. Curnoe, B. Sales, P. Blaha, D.J. Singh, K. Schwarz, D. Mandrus, Physical Review Letters, 92 (2004), 065501
  • Structure-Property Relationships in the Nonlinear Optical Crystal KTiOP4 Investigated Using NMR and ab initio DFT Calculations
    P. Thomas, A. Baldwin, R. Dupree, P. Blaha, K. Schwarz, A. Samoson, Z. Gan, Journal of Physical Chemistry B, 108 (2004), 4324
  • Correlation effects and structural dynamics in the beta-pyrochlore superconductor KOs2O6
    J. Kunes, T. Jeong, W.E.Pickett, Physical review B 70,174510, 2004
  • Electronic structure of the ferroelectric-layered perovskite bismuth titanate by ab initio calculation within density functional theory
    Meng-Qiu Cai*, Zhen Yin and Ming-Sheng Zhang, Chem. Phys. Lett. 399, 89 (2004)
  • Coordination dependence of hyperfine interactions at impurities on fcc metal surfaces Part I: electric-field gradient
    S. Cottenier, V. Bellini, M. Çakmak, F. Manghi, and M. Rots, Physical Review B 70, 155418 (2004)
  • Coordination dependence of hyperfine interactions at impurities on fcc metal surfaces Part II: magnetic hyperfine field
    V. Bellini, S. Cottenier, M. Çakmak, F. Manghi, and M. Rots, Physical Review B 70, 155419 (2004)
  • First-Principles Study of Ferromagnetism in Epitaxial Si-Mn Thin films on Si(001)
    Hua Wu, Mahbube Hortamani, Peter Kratzer, and Matthias Scheffler, Physical Review Letters, 92, 237202 (2004)
  • Use of angle-resolved photoemission and density functional theory for surface structural analysis of YSi2
    C. Koitzsch, M. Bovet, M.G. Garnier, P. Aebi, C. Rogero, J.A. Martin-Gago,, Surface Science (2004), 566-568(Pt. 2),
  • Structural and electronic properties of matlockite MFX (M=Sr, Ba, Pb; X=Cl, Br, I) compounds
    F. El Haj Hassan, H. Akbarzadeh, S.J. Hashemifar, A. Mokhtari, J. Phys. Chem. solids, 65, 1871, (2004)
  • The low-temperature magnetism of cerium atoms in CeMn2Si2 and CeMn>sub>2Ge2 compounds.
    Milan V Lalic, José Mestnik-Filho, Artur W Carbonari, Rajendra N Saxena, J.Phys,: Condens. Matter 16, 6685, 2004
  • The low-temperature magnetism of cerium atoms in CeMn2Si2 and CeMn2Ge2 compounds.
    Milan V Lalic, José Mestnik-Filho, Artur W Carbonari, Rajendra N Saxena, J.Phys,: Condens. Matter 16, 6685, 2004
  • Electronic structure of the n-type doped AgInO2 and CuAlO2 delafossites: similarities and differences.
    MV Lalic, J Mestnik-Filho, AW Carbonari, RN Saxena, Brazilian Journal of Physics 34(2B), 611, 2004
  • Investigation of the electronic and structural properties of potassium hexaboride KB6 by transport, magnetic susceptibility, EPR and NMR measurements, temperature-dependent crystal structure determination, and electronic band structure calculations
    A. Ammar, M. Ménétrier, A. Villesuzanne, S. Matar, B. Chevalier, J. Etourneau, G. Villeneuve, J. Rodríguez-Carvajal , H.-J. Koo, A. I. Smirnov and M.-H. Whangbo, Inorg. Chem., 43, 4974, 2004
  • Investigation of the origin of the empirical relationship between refractive index and density on the basis of first principles calculations for the refractive indices of various TiO2 phases
    X. Rocquefelte, F. Goubin, H.-J. Koo, M.-H. Whangbo and S. Jobic, Inorganic Chemistry, 43(7), 2246-2251, 2004
  • The dielectric function of LnSF rare earth fluorosulfides (Ln = La, Ce) : Experiment and Theory
    F. Goubin, X. Rocquefelte, S. Jobic, D. Pauwels, A. Tressaud, A. Demourgues, Journal of Solid State Chemistry, 177(8), 2833-2840, 2004
  • Optical properties of CeBO3 and CeB3O6 compounds: first-principles calculations and experimental results
    F. Goubin, Y. Montardi, P. Deniard, X. Rocquefelte, R. Brec and S. Jobic, Journal of Solid State Chemistry, 177(1), 89-100, 2004
  • Experimental and Theoretical Characterization of the Optical Properties of CeO2, SrCeO3, and Sr2CeO4 Containing Ce4+ (f0) Ions
    F. Goubin, X. Rocquefelte, M-H. Whangbo, Y. Montardi, R. Brec and S. Jobic, Chemistry of Materials, 16(4), 662-669, 2004
  • Theoretical studies of the angular correlation of positron annihilation in Al1-xInxN
    Z. Bousahla, B. Abbar, B. Bouhafs, and A. Tadjer, physica status solidi (b) 241, 876–884 (2004).
  • Structural, electronic and optical calculations of Cu(In,Ga)Se2 ternary chalcopyrites
    M. Belhadj, A. Tadjer, B. Abbar, Z. Bousahla, B. Bouhafs, and H. Aourag, physica status solidi (b) 241, 2516 - 2528 (2004).
  • First-principles elastic constants and electronic structure of BP, BAs, and BSb
    H. Meradji, S. Drablia, S. Ghemid, H. Belkhir, B. Bouhafs, and A. Tadjer, physica status solidi (b) (2004) Early view DOI: 10.1002/pssb.200302064
  • Interband transitions of wide-band-gap ternary pnictide BeCN2 in the chalcopyrite structure
    F. Chiker, B. Abbar, B. Bouhafs and P. Ruterana, physica status solidi (b) 241, 305–316 (2004) .
  • Optical properties of oxide compounds PbO, SnO2, and TiO2
    A. Ferreira da Silva, I. Pepe, J. P. de Souza, C. Moyses Araujo, C. Persson, R. Ahuja, B. Johansson, C. Y. Yang, and J.-H. Guo, , Physica Scripta T109, 180 (2004).
  • Electronic properties of intrinsic and heavily doped 3C–,nH-SiC (n = 2,4,6) and III-N (III=B,Al,Ga,In), in “III Nitride Optoelectronic Devices”, ed. by M. Razeghi and M. Henini,
    C. Persson and A.Ferreira da Silva,, (Elsevier Ltd, London, 2004).
  • Cyclotron resonances studies of effective masses and band structure in SiC ,in "Recent Major Advances in SiC", ed. by W. J. Choyke, H. Matsunami, and G. Pensl
    N. Son, C. Persson, U. Lindefelt, W. M. Chen, E Janzén, B. K. Meyer, and D. M. Hofmann, (Springer-Verlag, Berlin Heidelberg, 2004).
  • Optical properties of the compounds BaTiO_3 and SrTiO_3
    Garima Gupta, T. Nautiyal and S. Auluck, Phys. Rev. B 69, 052101 (2004)
  • Optical properties of the compounds BaTiO3 and SrTiO3
    Garima Gupta, T. Nautiyal, and S. Auluck , Phys. Rev. B 69, 052101
  • Theoretical investigation of the electronic and optical properties of pure and alkali metal intercalated 1T-VSe2
    Ali Hussain Reshak and S. Auluck, Physica B 349 (2004) 310-315
  • Energy functional dependence of exchange coupling and magnetic properties of Fe/Nb multilayers
    Nitya Nath Shukla and R. Prasad , Phys. Rev. B 70, 014420 (2004)
  • Metal-Insulator transition in tetrahedral semiconductors under lattice change
    Shailesh Shukla, Deepak Kumar, Nitya Nath Shukla, Rajendra Prasad, International Journal of Modern Physics B, 18, 975, 2004
  • Prediction study of elastic properties under pressure effect for zincblende BN, AlN, GaN and InN
    M. B. Kanoun, A. E. Merad, G. Merad, J. Cibert and H. Aourag, Solid-State Electronics, Volume 48, Issue 9, September 2004, Pages 1601-1606
  • Density Functional Theory Calculations Establish the Experimental Evidence of the DX Center Atomic Structure in CdTe
    Stephan Lany, Herbert Wolf, and Thomas Wichert , Phys. Rev. Lett. 92, 225504 (2004)
  • Optical properties of strontium titanate by ab initio calculation within density functional theory
    Meng-Qiu Cai, Zhen Yin and Ming-Sheng Zhang, Chemical Physics Letters 388(2004)223-227
  • Simulations of ferroelectric polymer film polarization: The role of dipole interactions
    Chun-gang Duan, W. N. Mei, Wei-Guo Yin, Jianjun Liu, J. R. Hardy, Stephen Ducharme,and P. A. Dowben, Phys. Rev. B 69, 235106 (2004)
  • Energetics of segregation and embrittling potency for non-transition elements in the Ni ? 5 (012) symmetrical tilt grain boundary: a first-principles study
    Masatake Yamaguchi, Motoyuki Shiga and Hideo Kaburaki, J. Phys.: Condens. Matter 16 (2004) 3933?3956
  • Ferromagnetism in body centred cubic Rh
    E. Hueger and K. Osuch, Solid State Commun. 131, 175, 2004
  • First principles study of the normal state electronic properties of the Bi-2212 cuprate superconductor
    V. Bellini, C. Ambrosch-Draxl and F. Manghi, Materials Science & Engineering C 23/6-8, 885 (2004)
  • Structure optimization effects on the electronic and vibrational properties of Bi2Sr2CaCu2O8
    V. Bellini, F. Manghi, T. Thonhauser and C. Ambrosch-Draxl,, Phys. Rev. B. 69, 184508 (2004)
  • Natural nanostructures in ionic semiconductors
    Toshio Kamiya, Hiromichi Ohta, Hidenori Hiramatsu, Katsuro Hayashi, Kenji Nomura, Satoru Matsuishi, Kazushige Ueda, Masahiro Hirano and Hideo Hosono, Microelectronic Engineering 73-74, 620-626, 2004
  • Field emission of electron anions clathrated in subnanometer-sized cages of [Ca24Al28O64]4+(4e-)
    Yoshitake Toda, Satoru Matsuishi, Katsuro Hayashi, Kazushige Ueda, Toshio Kamiya, Masahiro Hirano and Hideo Hosono, Advanced Materials 16, 685-689, 2004
  • Magnetic measurements on the single crystals of Nd(BrO3)3 and a crystal field investigation of its properties
    A.Chatterji, K.N.Chattopadhyay,D>Neogy,P.Paul,Reba Chatterjee and S.Chatterjee, Journal Magn Magn Mater 271,1-8 (2004)
  • First-principles Study on Segregation Energy and Embrittling Potency of Hydrogen in Ni sigma 5(012) Tilt Grain Boundary
    Masatake Yamaguchi, Motoyuki Shiga, and Hideo Kaburaki, Journal of the Physical Society of Japan, 73, 441-449, 2004
  • Structure, electronic density of states and electric field gradients of icosahedral AlCuFe: An ab initio study of the original and a modified Cockayne model
    E. S. Zijlstra, J. Kortus, M. Krajci, Z. M. Stadnik, and S. K. Bose, Physical Review B 69, 094206 (2004)
  • CePt3Si: An unconventional superconductor without inversion center
    K. V. Samokhin, E. S. Zijlstra, and S. K. Bose, Physical Review B 69, 094514 (2004)
  • Atomic structure, electronic states, and stability of icosahedral quasicrystals
    E. S. Zijlstra and S. K. Bose, Materials Research Society Symposium Proceedings 805, LL4.3.1 (2004)
  • Theoretical study of structural and electronic properties of CaFI
    F El Haj Hassan , H. Akbarzadeh and S.J. Hachemifar , Journal of Physics: Condensed Matter, 16, 3329 (2004)
  • Effects of doping on the magnetic anisotropy energy in SmCo5-x" Fex" and YCo5-x" Fex"
    P. Larson, I. I. Mazin, and D. A. Papaconstantopoulos,, Phys. Rev. B69, 134408 (2004)
  • Magnetic structure and electric-field gradients of uranium dioxide: An ab initio study
    R. Laskowski, G.K.H. Madsen, P. Blaha, K. Schwarz, Physical Review B 69, 140408(R) (2004)
  • Effect of Al-doping on lithium nickel oxides
    T. Amriou, A. Sayede, B. Khelifa, C. Mathieu and H. Aourag , Journal of Power Sources. Volume 130, Issues 1-2 , 3 May 2004, Pages 213-220.
  • Structural and electronic properties of Ti impurities in SiC: an ab initio investigation
    K. O. Barbosa , L. V. C. Assali , W. V. M. Machado and J. F. Justo, Computational Materials Science, Volume 30, Issues 1-2, May 2004, Pages 57-61
  • Nickel impurities in diamond: a FP-LAPW investigation
    R. Larico , L. V. C. Assali , W. V. M. Machado and J. F. Justo, Computational Materials Science, Volume 30, Issues 1-2, May 2004, Pages 62-66
  • Selection Rules in (e,2e) Spectroscopy from Ferromagnetic Surfaces
    H. Gollisch and R. Feder, J.Phys.:Cond.Mat. 16 (2004) 2207
  • Ferromagnetism and stability of half-metallic MnSb and MnBi in the strained zinc-blende structure: Predictions from full potential and pseudopotential calculations
    Jin-Cheng Zheng and James W. Davenport , Physical Review B, 69, 144415 (2004)
  • Kondo and anti-Kondo coupling to local moments in EuB6
    J. Kunes and W. E. Pickett, Phys. Rev. B, 69, 165111, 2004
  • Quantum well states in thin (110)-oriented Au films and k-space symmetry
    E. Hueger and K. Osuch, Eur. Phys. J. B, 37, 149, 2004
  • When do we understand solids ?
    Stefaan Cottenier, Physicalia Magazine 26 (2004) 3-12
  • Orbital ordering in La0.5Sr1.5MnO4 studied by soft x-ray linear dichroism
    D J Huang, W B Wu, G Y Guo, H J Lin, T Y Hou, C F Chang, C T Chen, A Fujimori, T Kimura, H B Huang, A Tanaka, T Jo, Phys. Rev. Lett. 92, 87202 (2004)
  • Optical properties of CeBO3 and CeB3O6 compounds: first-principle calculations and experimental results
    F. Goubin, Y. Montardi, D. Philippe, X. Rocquefelte, R. Brec et S. Jobic, Journal of Solid State Chemistry, 177(1), 89-100, 2004
  • Isolated nickel impurities in diamond: A microscopic model for the electrically active centers
    R. Larico, L.V.C. Assali, W.V.M. Machado, and J.F. Justo, Applied Physics Letters 84, 720 (2004)
  • Electronic properties of NaCdF3: A first-principles prediction
    Chun-gang Duan, W.N. Mei, Jianjun Liu, Wei-Guo Yin, J.R. Hardy, R.W. Smith, M.J. Mehl, L.L. Boyer , Phys. Rev. B 69, 033102 (2004)
  • Properties of strained zinc-blende GaN: first-principles study
    M. B. Kanoun, A. E. Merad, J. Cibert, H. Aourag and G. Merad, Journal of Alloys and Compounds, Volume 366, Issues 1-2, 10 March 2004, Pages 86-93
  • Evidence of a rutile phase characteristic peak in Low Energy Loss Spectra
    M. Launay, F. Boucher, and P. Moreau, Physical Review B 69 (2004) 035101
  • Band symmetries of GaSe(0001) studied by spin-resolved electron spectroscopy using circularly polarized radiation
    S.-W. Yu, N. Mueller, U. Heinzmann, C. Pettenkofer, A. Klein, and P. Blaha, Phys.Rev. B 69, 045320 (2004)
  • Structural properties of boron compounds at high pressure
    F El Haj Hassan, H Akbarzadeh and M Zoaeter , Journal of Physics: Condensed Matter, Vol 16, 293-301 (2004)
  • Theoretical study of the electronic structure and hydrogen adsorption in B2-TiFe (001) thin films with Pd coating.
    Kulkova S.E., Kim Jai Sam, Oh S.Y., Lee Geunsik, Koo Y.M., Egorushkin V.E., Int. J. Hydrogen Energy, V. 29, 87-92, 2004

2003

  • Metal Impurities in an Oxide: Ab Initio Study of Electronic and Structural Properties of Cd in Rutile TiO2
    L.A. Errico, G. Fabricius, and M. Rentería., Physical Review B 67, 144104 (2003).
  • Non-Arrhenius behavior in heteroepitaxial metal growth
    R. Pentcheva, K. Fichthorn, M. Scheffler, T. Bernhard, R. Pfandzelter und H.Winter, Phys. Rev. Lett. 90, 076101 (2003).
  • Band structure of tetragonal BaTiO
    H. Salehi, N. Shahtahmasebi and S.M. Hosseini , Eur. Phys. J. B 32, 177-180 (2003)
  • First principles calculations of the electronic properties of bulk Cu2O, clean and doped with Ag, Ni, and Zn.”
    Martínez Ruiz Alejandro, Moreno Armenta Ma. Guadalupe and Takeuchi Noboru, Solid State Science, 5, 291 (2003)
  • First principles total energy calculation of the structural and electronics properties of ScxGa1-xN
    Ma. Guadalupe Moreno A., Luis Mancera and Noboru Takeuchi, Physica Status Solidi (b) Vol. 238-1, 127(2003).
  • Highly sensitive ultraviolet detector based on ZnO/LiNbO3 hybrid surface acoustic wave filter
    Parmanand Sharma and K. Sreenivas, Applied Physics Letters, Vol. 83 (17), 3617 (2003)
  • Improvement of energy loss near edge structure calculations using WIEN2k
    C. Hebert, J. Luitz and P. Schattschneider, Micron 34, 219 (2003)
  • Anisotropy and collection angle dependence of the oxygen K ELNES in V2O5: a band-structure calculation study
    D.S.Su, C. Hebert, M.Willinger, R.Schloegl, Micron 34, 227 (2003)
  • Photocatalytic Property and Electronic Structure of Lanthanide Tantalates, MLnTa2O7 (M=Cs, Rb, Na, and H; Ln=La, Pr, Nd, and Sm)
    M.Machida, K.Miyazaki, S.Matsushima, M.Arai , Journal of Materials Chemistry, Vol.13, No.6, 1433-1437 (2003)
  • Magnesium under pressure: structure and phase transition
    F. Jona and P.M. Marcus, J. Phys. C: Condens. Matter 15, 7727 (2003)
  • A discussion on the apparently puzzling structural, electrical and magnetic properties of BaVS3
    M.-H. Whangbo, H.-J. Koo, D. Dai and A. Villesuzanne, J. of Solid State Chem., 175, 384, 2003
  • Metal–ligand bonding and rutile- versus CdI2-type structural preference in platinum dioxide and titanium dioxide
    C. Soulard, X. Rocquefelte, S. Jobic, D. Dai, H. -J. Koo and M. -H. Whangbo, Journal of Solid State Chemistry, 175(2), 353-358, 2003
  • Trends in the structure and bonding in the layered platinum dioxide and dichalcogenides PtQ2 (Q=O, S, Se, Te)
    D. Dai, H. -J. Koo, M. -H. Whangbo, C. Soulard, X. Rocquefelte and S. Jobic, Journal of Solid State Chemistry, 173(1), 114-121, 2003
  • Deep nitrogen-induced valence and conduction band states in GaAsN
    C. Persson and A. Zunger,, Phys. Rev. B 68, 073205 (2003).
  • s-d coupling in zinc-blende semiconductors
    C. Persson and A. Zunger, , Phys. Rev. B 68, 073205 (2003).
  • Optical absorption of large band gap SbBiI3 alloys,
    C. Persson, R. Ahuja, J. Souza de Almeida, B. Johansson, C. Y. An, F. A. Ferreira, N. Souza Dantas, I. Pepe, and A. Ferreira da Silva, , Mat. Res. Soc. Symp. Proc. Vol. 744, M5.35.1 (2003).
  • Calculated optical properties of 2H-MoS2 intercalated with lithium
    Ali Hussain Reshak and S. Auluck, Phys. Rev. B 68, 125101 (2003)
  • Electronic and optical properties of 2H-WSe2 intercalated with copper
    Ali Hussain Reshak and S. Auluck, Phys. Rev. B 68, 195107 (2003)
  • Electronic and optical properties of the 1T phases of TiS2, TiSe2 and TiTe2
    Ali Hussain Reshak and S. Auluck, Phys. Rev. B 68, 245113 (2003)
  • Density functional calculation of the crystal field interaction in rare earth intermetallic compounds
    M. Divis, J. Rusz, M. Richter, Acta Physica Polonica B 34 (2003) 1445
  • Semiempirical and first principles study of the crystal acting on the 4f electrons in rare earth cuprates
    M. Divis, V. Nekvasil, Acta Physica Polonica B 34 (2003) 447.
  • Specific heat of selected RCu2
    J. Vejpravova, P. Svoboda, M. Divis, Acta Physica Polonica B 34 (2003) 1453.
  • Crystal-field excitations in PrAl3 and NdAl3 at ambient and elevated pressure
    Th. Strassle, M. Divis, J. Rusz, S. Janssen, F. Juranyi, S. Sadikov, A. Furrer, Journal of Physics: Condensed Matter 15 (2003) 3257.
  • Crystal-field excitations in PrAl3 and NdAl3 at ambient and elevated pressure
    Th. Strassle, M. Divis, J. Rusz, S. Janssen, F. Juranyi, S. Sadikov, A. Furrer, Journal of Physics: Condensed Matter 15 (2003) 3257.
  • Magnetization densities in UPtAl: Experimental and theoretical study
    P. Javorsky, M. Divis, F. Givord, J.-X. Boucherle, J. Rusz, E. Lelievre-Berna, V. Sechovsky, A.V. Andreev, F. Bourdarot, Physical Review B 67 (2003) 224429.
  • First-principles study of the electronic structure and exchange interaction in bcc europium
    I. Turek, J. Kudrnovsky, M. Divis, P. Franek, G. Bihlmayer, S. Blugel, Physical Review B 68 (2003) 224431.
  • Low-energy (e,2e) spectroscopy
    R. Feder and H. Gollisch, in "Solid State Photoemission and Related Methods", W. Schattke and M. van Hove (Eds), Wiley-VCH, Weinheim (2003)
  • Synthesis and characterization of double perovskites Sr2FeMo6 (M = Mo, W)
    T S Chan, R S Liu, G Y Guo, C Y Huang, International J. of Modern Phys. B 17, 3500 (2003)
  • Computational models of the single substitutional nitrogen atom in diamond
    E. Lombardi, K. Osuch, A. Mainwood and E.C. Reynhardt, J.Phys.: Condens.Matter 15 3135 2003
  • An ab initio investigation on nickel impurities in diamond
    R. Larico, J.F. Justo, W.V.M. Machado, and L.V.C. Assali, Physica B 340-342, 84 (2003)
  • TRANSITION METAL IMPURITIES IN 3C-SIC AND 2H-SIC
    L.V.C. Assali, W.V.M. Machado, and J.F. Justo, Physica B 340-342, 116 (2003)
  • Defects in mercuric iodide: an APW investigation
    F. Ayres, W.V.M. Machado, J.F. Justo, and L.V.C. Assali, Physica B 340-342, 918 (2003)
  • Oscillatory interlayer magnetic coupling and induced magnetism in Fe/Nb multilayers
    Nitya Nath Shukla and R. Prasad, Bull. Mater. Sci., Vol. 26, 143-146, 2003
  • Structural stability of Pu(1-x)Mx (M=Al, Ga and In) compounds
    G. Robert, A. Pasturel and B. Siberchicot, Phys Rev B, 68, 075109, 2003
  • Calculated thermodynamic properties of plutonium metal
    G. Robert, A. Pasturel and B. Siberchicot, J Phys : Conden. Matter., 15, 8377, 2003
  • Hyperfine fields for Sn and magnetic moments in Fe/Cr/Sn/Cr multilayers
    A. K. Arzhnikov, L. V. Dobysheva, D. V. Fedorov and V. M. Uzdin, PHYSICAL REVIEW B 68, 024407 (2003)
  • Study of changes in L23 EELS ionisation edges upon formation of Ni-based intermetallic compounds.
    Potapov P.L., Kulkova S.E., Schryvers D., J. Microscopy, V. 210, p. 102-109, 2003
  • Hydrogen adsorption on Pd/TiFe(110) surface.
    Kulkova S.E., Eremeev S.V., Egorushkin V.E., Kim J.S., Oh S.Y., Solid State Commun., V. 126, N1, p. 405-408, 2003
  • The change of TiNi surface electronic structure during B2-B19'-TiNi martensitic transformation.
    Kulkova S.E., Valujsky D.V., Chudinov D.V., Kim J.S., Lee G., Koo Y.M., J. de Physique IV France, V. 112, p. 861-864, 2003
  • Hydrogen adsorption on TiNi(001) surface.
    Chudinov D.V., Eremeev S.V., Kulkova S.E., Phys. Low-Dim. Struct., V. 5/6, p. 9-16, 2003
  • The adsorption of hydrogen on the B2 TiFe surfaces.
    Kim J.S., Lee G., Koo Y.M., Kulkova S.E., Int. J. Hydrogen Energy, V. 27, N4, p. 403-412
  • Magnesium under pressure: structure and phase transitions
    F. Jona and P.M. Marcus, J. Phys. C: Condens. Matter 15, 7727 (2003)
  • Magnesium under pressure: structure and phase transitions
    F. Jona and P.M. Marcus, J. Phys. C: Condens. Matter 15, 7727 (2003)
  • Hexagonal close-packed copper: Theory and experiment
    F. Jona, X.Z. Ji and P.M. Marcus, Phys. Rev. B 68, 172102 (2003)
  • Magnetism in dense hexagonal iron
    Gerd Steinle-Neumann, Lars Stixrude, and Ronald E. Cohen, Proceedings of the National Academy of Sciences of the United States of America 101, 33-36 (2004)
  • Improvement of energy loss near edge structure calculation using WIEN2k
    C. Hébert, J. Luitz, P. Schattschneider, Micron 34, 219-225, 2003
  • Anisotropic x-ray magnetic linear dichroism at the L2,3 edges of cubic Fe, Co, and Ni: Ab initio calcualtions and model theory
    J. Kunes and P. M. Oppeneer, Phys. Rev. B, 67, 024431, 2003
  • Self-interaction correction and contact hyperfine field
    P. Novak, J. Kunes, W. E. Pickett, Wei Ku, and F. R. Wagner, Phys. Rev. B, 67, 140403(R), 2003
  • Experimental and theoretical investigation of of optical properties of dysprosium monopnictides
    J. Schoenes, R. Repond, F. Hulliger, D. B. Gosh, S. K. De, J. Kunes, and P. M. Oppeneer, Phys. Rev. B, 68, 085102, 2003
  • Theory of orbital moment collapse under pressure in FeI2
    J. Kunes, H. Rosner, Deepa Kasinathan, C. O. Rodriguez and W. E. Pickett, Phys. Rev. B, 68, 115101, 2003
  • Charge-carrier transport properties of ultrathin Pb films
    I. Vilfan and H. Pfnür, European Physical Journal, Vol. B 36, pp. 281-287 (2003)
  • Quantum well states in thin (11$\mathrm{\bar{2}}$0) oriented Au films
    E. Hueger and K. Osuch, Phys. Rev. B, 68, 205424, 2003
  • Ferromagnetism in hexagonal close-packed Pd
    E. Hueger and K. Osuch, Europhys. Lett., 63, 90, 2003
  • First-principles study of optical properties of barium titanate
    Meng-Qiu Cai, Zhen Yin, And Ming-Sheng Zhang, Applied Physics Lett., 83, 2805 (2003)
  • Interplane coupling in the quasi-two-dimensional 1T-TaS2
    M. Bovet, S. van Smaalen, H. Berger, R. Gaal, L. Forro, L. Schlapbach, P. Aebi, Phys. Rev. B 67, 125105 (2003)
  • Electronic Structure of the YH3 phase from Angle-Resolved Photoemission Spectroscopy
    J. Hayoz, C. Koitzsch, M. Bovet, D. Naumovic´ , L. Schlapbach, P. Aebi, Phys. Rev. Lett. 90, 196804 (2003)
  • Defects and hyperfine interactions in Ni-Y intermetallics (Y = Al, Ga, In, Ti) via 27Al, 47Ti, 61Ni, 67,69Ga, and 115In nuclear resonance
    T.J.Bastow and G.W.West, J. Phys.: Condens.Matter 15 (2003) 8389-8406
  • 67Zn NMR investigation of zinc halides
    T.J.Bastow, Chem. Phys. Letts, 380, 516, (2003)
  • Highly sensitive ultraviolet detector based on ZnO/LiNbO3 hybrid surface acoustic wave filter
    Parmanand Sharma and K. Sreenivas, Applied Physics Letters, Vol. 83 (17), 3617 (2003) .
  • Origin of photoemission final-state effects in Bi2Sr2CaCu2O8 by very-low-energy electron diffraction
    V.N. Strocov, R. Claessen, P. Blaha, Physical Review B, 68 (2003), 144509
  • Ferromagnetism above Room Temperature in Bulk as well as Transparent Thin films of Mn doped ZnO
    Parmanand Sharma, Amita Gupta, K.V.Rao, Frank J. Owens, Rajeev Ahuja, J. M. Osorio Guillen, Börje Johansson, and G.A. Gehring, Nature Materials, Vol 2, 673 (2003).
  • Imaging of piezoelectric activity in laser ablated c-axis oriented LiNbO3/ZnO thin film multi-layer on glass using atomic force microscopy
    , Parmanand Sharma, K. Sreenivas, L. M. Belova and K. V. Rao, Journal of Materials Research, Vol 18 (9), 2025 (2003).
  • Solid state calculations using WIEN2k
    K. Schwarz, P. Blaha, Computational Materials Science, 28 (2003), 259
  • Ab initio study of electronic properties of zincblende AlN and deformation potentials under hydrostatic stress
    A. E. Merad, M. B. Kanoun, J. Cibert, H. Aourag and G. Merad, Materials Chemistry and Physics, Volume 82, Issue 2, 15 November 2003, Pages 471-477
  • Electronic structure and transport in type-I and type-VIII clathrates containing strontium, barium, and europium
    Georg K. H. Madsen, Karlheinz Schwarz, Peter Blaha, and David J. Singh, Phys Rev B, 68, 2003, 125212
  • Electronic structure of the quasi-one-dimensional organic conductor TTF-TCNQ
    M. Sing, U. Schwingenschlögl, R. Claessen, P. Blaha, J. Carmelo, L. Martelo, M. Dressel, C.S.Jacobsen, Phys. Rev. B 68 (2003), 125111
  • Electron energy-loss near edge structure (ELNES) of InGaN quantum wells
    V. J. Keast, M. J. Kappers and C. J. Humphreys, Journal of Microscopy 210 (2003) 89
  • Non-nuclear maxima of the electron density on alkaline metals
    V.Luana, P.Mori-Sanchez, A.Costales, M.Blanco and A.Martin Pendas, J. Chem. Phys. 119, 6341 (2003)
  • Theoretical explanation of the octahedral distortion in FeF2 and MgF2
    A.Riss, P.Blaha, K.Schwarz and J.Zemann, Z.Kristallogr. 218, 585 (2003)
  • Charge density analysis of YBa2Cu3O6.98. Comparison of theoretical and experimental results
    T.Lippmann, P. Blaha, N. Andersen, H. Poulsen, T. Wolf, J. Schneider, K. Schwarz, Acta Crystallographica Section A, 59 (2003), 437 - 451
  • Density functional theory investigation of the geometric and spintronic structure of h-BN/Ni(111) in view of photoemission and STM experiments
    G. Grad, P. Blaha, K. Schwarz, W. Auwarter, T. Greber, Physical Review B, 68 (2003), 085404
  • First-principles investigation of lattice constants and bowing parameters in wurtzite AlxGa1-xN, InxGa1-xN and InxAl1-xN alloys
    Z. Dridi, B. Bouhafs and P. Ruterana, Semicond. Sci. Technol. 18, 850 (2003).
  • Robust half-metallic ferromagnetism in the zincblende CrSb
    Bang-Gui Liu, Phys. Rev. B 67, 172411 (2003)
  • Half-Metallic Ferromagnetism and Structural Stability of Zincblende Phases of the Transition-Metal Chalcogenides
    Wen-Hui Xie, Ya-Qiong Xu, Bang-Gui Liu and D. G. Pettifor , Phys. Rev. Lett. 91, 037204 (2003)
  • Half-metallic ferromagnetism and structural stability of zincblende phases of the transition-metal chalcogenides
    Wen-Hui Xie, Ya-Qiong Xu, Bang-Gui Liu and D G Pettifor, Phys. Rev. Lett. 91, 037204 (2003)
  • Half-metallic ferromagnetism and structural stability of zincblende phases of the transition-metal chalcogenides
    Wen-Hui Xie, Ya-Qiong Xu, Bang-Gui Liu and D G Pettifor, Phys. Rev. Lett. 91, 037204 (2003)
  • Half-metallic ferromagnetism in Vanadium chalcogenides
    Wen-Hui Xie and Bang-Gui Liu, J. Phys. CM 15, 5085 (2003)
  • Structure evolution in dilute Al(Cu) alloys observed by 63Cu NMR
    T.J.Bastow and S.Celotto, Acta Materialia, 51, 4621-4630, 2003
  • Halogen-mediated exchange in the coupled-tetrahedra quantum spin systems Cu2Te2O5X2 (X= Br, Cl)
    Roser Valenti, T. Saha-Dasgupta, C. Gros, and H. Rosner, Phys. Rev. B, Vol. 67, 245110 (2003)
  • Ab initio investigation of VOSeO3
    Roser Valenti, T. Saha-Dasgupta, and F. Mila, Phys. Rev. B, Vol. 68, 024411 (2003)
  • Linear and second-order optical response of III-V monolayer superlattices
    S. Sharma, J. K. Dewhurst, and C. Ambrosch-Draxl , Phys. Rev. B 67, 165332 (2003)
  • A theoretical and experimental study of the lithiation of eta '-Cu6Sn5 in a lithium-ion battery.
    S. Sharma, L. Fransson, E. Sjöstedt L. Nordströsm, B. Johansson and K. Edström., J. Elec. Chem. Soc. A150 330 (2003)
  • Collapse of the antiferromagnetic ground state in the alkali-metal electrosodalites
    G.K.H.Madsen and P.Blaha, Phys.Rev. B67, 085107 (2003)
  • Effects of Dy substitution for Ce on transport properties of (Pb2Cu)Sr2DyxCen-x-dCu2O2n+6: n=5,6 epitaxial films
    S.Ikegawa, K.Nakayama, M.Arai, Physica C384, 61 (2003)
  • FP-LAPW investigations of electronic structure and bonding mechanism of NbC and NbN compounds
    T. Amriou, B. Bouhafs, H. Aourag, B. Khelifa, S. Bresson, C. Mathieu, Physica B: Condensed Matter 325, 46-56 (2003)
  • Interaction of surface acoustic waves and ultraviolet light in ZnO films
    Parmanand Sharma, Sanjeev Kumar and K. Sreenivas, Journal of Materials Research, Vol. 18(3), 545(2003)
  • Analysis of ultraviolet photoconductivity in ZnO films prepared by unbalanced magnetron sputtering
    Parmanand Sharma, K. Sreenivas and K. V. Rao, Journal of Applied Physics, vol 93 (7), 3963 (2003)
  • Theoretical study on the optical properties of polyvinylidene fluoride crystal
    Chun-gang Duan, W N Mei, Wei-Guo Yin, Jianjun Liu, J R Hardy, Mengjun Bai and Stephen Ducharme, Journal of Physics: Condensed Matter, Vol 15, 3805-3811 (2003)
  • Electronic Structures of (Pb2Cu)Sr2EuxCen-xCu2O2n+6 (n = 2,3): Effect of Fluorite Blocks between Adjacent CuO2 Layers
    Masao Arai and Sumio Ikegawa, J.Phys.Soc.Japan,72,1138,2003
  • Lattice Anomaly of LiBC and Related Compounds under Anisotropic Compression
    Kazuaki Kobayashi and Masao Arai, J.Phys.Soc.Japan, 71, 217, 2003
  • Interaction between Cs and Fe
    Y. S. Zhang and Zhi Zeng, J. Appl. Phys. Vol. 93, p7255, 2003
  • First-principles calculations of the structural and electronic properties of the III-nitrides-based superlattices
    B. Bouhafs, A. Lakdja and P. Ruterana, Physica E: Low-dimensional Systems and Nanostructures, 17 , 235-237, 2003
  • Lattice dynamics and optical properties of yttrium oxysulfide
    Masayoshi Mikami, Shinichiro Nakamura, Minoru Itoh, Kazuo Nakajima and Toetsu Shishido, Journal of Luminescence, 102-103C, pp.7-12
  • First-principles atomistic thermodynamics for oxidation catalysis: Surface phase diagrams and catalytically interesting regions
    K.Reuter and M.Scheffler, Phys.Rev.Lett. 90, 046103-1 (2003)
  • Comment on "Orthorhombic intermediate state in the zink blende to rocksalt transformation path of SiC at high pressure"
    J.M.Perez-Mato, M.Aroyo, C.Capillas, P.Blaha and K.Schwarz, Phys.Rev.Lett. 90, 049603 (2003)
  • Charge distribution and chemical bonding in Cu2O
    R.Laskowski, P.Blaha and K.Schwarz, Phys.Rev.B 67, 075102-1 (2003)
  • Optical properties of cubic and tetragonal KTa0.5Nb0.5O3 by density functional theory
    Wang Yuan-Xu, W L Zhong et al., Optics Communications, 201, 79-84,2003
  • Changes induced by the presence of Zn or Ni impurity at Cu sites in CuAlO2 delafossite
    M. V. Lalic, J. Mestnik-Filho, A. W. Carbonari and R. N. Saxena, Solid State Communications, 125(3-4), 175, 2003
  • Theoretical analysis of d electron effects on the electronic properties of wurtzite and zincblende GaN
    B. Bouhafs, F. Litimein, Z. Dridi, P. Ruterana, phys. stat. sol. (b) Volume 236, Issue 1, 2003, Pages 61-81
  • Doping-induced bandgap narrowing in Si rich n- and p-type Si(1-x)Ge(x)
    S. van Teeffelen, C. Persson, O. Eriksson, and B Johansson, J. Phys.: Condens. Matter 15, 489 (2003)
  • Comparison of the theoretical and experimental band structure of poly(vinylidene fluoride) crystal
    Chun-gang Duan, W. N. Mei, J. R. Hardy, S. Ducharme, Jaewu Choi, and P. A. Dowben, Europhysics Letters, Vol 61, pp. 81-87 (2003)
  • First-Principles Calculation of Structural and Electronic Properties of Wurtzite Al xGa1 - xN, In xGa1 - xN, and In xAl1 - xN Random Alloys
    Z. Dridi, B. Bouhafs, P. Ruterana , physica status solidi (c), volume 0, 315-319 (2003)

2002

  • Coverage dependence study of the adsorption of Pd on MoS2(0001)
    J. D. Fuhr, J. O. Sofo, and A. Saul, Surf. Sci. 506, 161 (2002)
  • Elastic stability and electronic structure of fcc Ti, Zr, and Hf: a first principles study
    A. Aguayo, G. Murrieta, and R. de Coss, Phys. Rev. B 65, 092106 (2002)
  • Effects of Al doping on the structural and electronic properties of Mg1-xAlxB2
    O. De la Peña, A. Aguayo, and R. de Coss, Physical Review B, 66, 012511, 2002
  • Initial adsorption of Co on Cu(001): A first-principles investigation
    R. Pentcheva and M. Scheffler, Phys. Rev. B 65,155418 (2002).
  • Hexagonal and tetragonal states of magnesium by first-principles
    F. Jona and P.M. Marcus, Phys. Rev. B 66, 094104 (2002)
  • Inelastic neutron spectra in f-electron compounds: first principles calculations
    M. Divis, J. Rusz, Applied Physics A74 (2002) S772.
  • Magnetization study of UCo1-xTxAl (T = Fe, Ni, Al)
    A.V. Andreev, B. Janousova, M. Divis, V. Sechovsky, Physica B 319 (2002) 199.
  • Magnetism of URhSi and URhGe: a density functional study
    M. Divis, L.M. Sandratskii, M. Richter, P. Mohn, P. Novak, Journal of Alloys and Compounds 337 (2002) 48.
  • Electronic structure of RCo2
    M. Divis, J. Rusz, M. Richter, Czechoslovak Journal of Physics 52 (2002) 247.
  • Experimental and theoretical study of the electronic structure of Fe3Al, Fe2VAl, and Fe2VGa
    L S Hsu, Y K Wang, G Y Guo, C S Lue, Phys. Rev. B 66, 205203 (2002)
  • Formation of magnetic characteristics and hyperfine fields in metal-metalloid alloys
    A.K. Arzhnikov, L.V. Dobysheva, Computational Materials Science 24 (2002), 1-2, 203-207
  • Surface electronic structure of Ti-based transition metal alloys.
    Kulkova S.E., Valujsky D.V., Kim J.S., Lee G., Koo Y.M., Phys. Rev. B, V. 65, p. 85410-85416, 2002
  • The electronic properties of FeCo, Ni3Mn and Ni3Fe at the order-disorder transition.
    Kulkova S.E., Valujsky D.V., Kim J.S., Lee G., Koo Y.M., Physica B, V. 322, N3-4 p. 236-247, 2002
  • Tetragonal states of palladium I. Theory
    F. Jona and P.M. Marcus, Phys. Rev. B 65, 155403 (2002)
  • Hexagonal and tetragonal states of magnesium by first-principles
    F. Jona and P.M. Marcus, Phys. Rev. B 66, 094104 (2002)
  • Ab inition Calculation of Magneto-otical Effects
    J. Kunes and P. M. Oppeneer, Trans. Magn. Soc. Jpn., 2, 141, 2002
  • Bipolar doping and band-gap anomalies in delafossite transparent conductive oxides
    Xiliang Nie, Su-Hui Wei, and S. B. Zhang, PRL, 88, 66405 (2002)
  • First-principlees study of transparent p-type conductive SrCu2O2 and related compounds
    Xiliang Nie, Su-Hui Wei, and S. B. Zhang, PRB, 65, 75111 (2002)
  • Half-metallic ferromagnetism of MnBi in zincblende structure
    Ya-Qiong Xu, Bang-Gui Liu and D. G. Pettifor, Phys. Rev. B 66, 184435 (2002)
  • Stabilization of charge-density waves in 1T-TaX[sub 2](X = S,Se,Te): First-principles total energy calculations
    S. Sharma, L. Nordström, and B. Johansson , Phys. Rev. B 66, 195101 (2002)
  • Theoretical Investigation of Mössbauer Isomer Shift: InSb Under Pressure.
    S. Sharma, J. K. Dewhurst, L. Nordström and B. Johansson., J. Phys. Condens. Matter 14 3537 (2002)
  • H2S gas sensing mechanism of SnO2 films with ultra-thin CuO dotted islands
    A. Chowdhuri, Parmanand Sharma, V. Gupta, K. Sreenivas and K.V. Rao, Journal of Applied Physics, vol 92 (4), 2172 (2002)
  • Synthetic magnetic opals
    A. Gupta, A. Y. Ganin, Parmanand Sharma, V. Agnihotri, L.M. Belova, K.V. Rao, M.E. Kozlov, A.A. Zakhidov and R.H. Baughman, Pramana Journal of Physics, Vol 58 (5&6), 1051 (2002)
  • First-principles analysis of Cx(BN)1-x ordered alloy
    A. Zaoui and F. El Haj Hassan., Superlattices and Microstructures 32, 91-97(2002)
  • Comparative study between two quantum spin systems KCuCl3 and TlCuCl3
    T. Saha-Dasgupta and Roser Valenti, Europhys. Lett., Vol. 60, 309 (2002)
  • Photoelectron energy-loss functions of SrTiO3, BaTiO3, and TiO2: Theory and experiment
    Masao Arai, Shigemi Kohiki, Hideki Yoshikawa, Sei Fukushima, Yoshio Waseda, and Masaoki Oku, Phys. Rev. B, 65, 085101,2002
  • Comparative study of the electronic structure of alkaline-earth borides (MB2;M=Mg, Al, Zr, Nb and Ta) and their normal-state conductivity
    Pablo de la Mora, Miguel Castro and Gustavo Tavizon, Jounal of Solid State Chemistry 169 (2002) 168-175
  • Electronic Structure of GaN and InGaN measured with electron energy loss spectroscopy
    V. J. Keast, A. J. Scott, M. J. Kappers, C. T. Foxon and C. J. Humphreys, Phys. Rev. B. 66 (2002) 125319
  • Electric field gradients at the M-site in MCO3: M = Mg, Ca, Sr and Ba
    T.J.Bastow, Chemical Physics Letters, 354, 156 (2002)
  • Electric field gradients in metals: correlation of experimental results with ab initio calculation
    T.J.Bastow, M.I.Burgar and C.Maunders, Solid State Communications 122, 629 (2002)
  • 25Mg NMR determination of Knight shift, spin-lattice relaxation and electric field gradient in MgB2
    T.J.Bastow, Solid State Communications, 124, 269 (2002)
  • On the existence of non-nuclear maxima in simple metals
    G. K. H. Madsen, P. Blaha, K. Schwarz, J. Chem. Phys, 117, 8030-8035 (2002)
  • Anomalous thickness dependence of the Hall effect in ultrathin Pb layers on Si(111)
    I. Vilfan, M. Henzler, O. Pfennigstorf, H. Pfnür, Phys. Rev. B 66, 241306 (2002).
  • Ab initio studies of structural stability and magnetism in Ni3In
    G.Y. Guo, Y.K. Wang and L.S. Hsu, Phys. Rev. B 66, 54440 (2002)
  • Experimental and theoretical study of the electronic structures of Ni3Al,Ni3Ga,Ni3In and NiGa
    L.S. Hsu, Y.K. Wang and G.Y. Guo, J. Appl. Phys. 92, 1419 (2002)
  • On the orbital magnetic moment and anisotropy energy of the ordered Fe0.5Pd0.5 alloy
    G.Y. Guo, Y.L. Wang and C.T. Chen, J. Mag. Mag. Mater. 239, 66 (2002)
  • Theoretical study of the AlxGa1-xN alloys
    R. de Paiva, J. L. A. Alves, R. A. Nogueira, C. de Oliveira, H. W. L. Alves, L. M. R. Scolfaro and J.R. Leite, Materials Science and Engineering B, Volume 93,Issues 1-3, Pages 2-5, 30 May 2002
  • Valency of rare earths in RIn3 and RSn3: Ab initio analysis of electric-field gradients
    S. Jalali Asadabadi, S. Cottenier, H. Akbarzadeh, R. Saki, and M. Rots, Phys. Rev. B 66, 195103 (2002)
  • Ideal pure shear strength of aluminum and copper
    S. Ogata, J. Li, S. Yip, Science 298 (2002) 807-11.
  • X-ray magnetic circular dichroism studies of 5f magnetism in UCoAl and UPtAl
    M. Kucera, J. Kunes, A. Kolomiets, M. Divis, A. V. Andreev, V. Sechovsky, J.-P. Kappler, and A. Rogalev, Phys. Rev. B, 66, 144405, 2002
  • Band- and k-dependent self-energy effects in the unoccupied and occupied quasiparticle band structure of Cu
    V.N.Strocov, R.Claessen, F.Aryasetiawan, P.Blaha and P.O.Nilsson, Phys. Rev. B 66, 195104 (2002)
  • Pressure dependence of energy band gaps for AlxGa1-xN, InxGa1-xN and InxAl1-xN
    Z. Dridi, B. Bouhafs and P. Ruterana, New Journal of Physics 4 (2002) 94.1-94.15
  • Ultraviolet photoresponse of porous ZnO thin films prepared by unbalanced magnetron sputtering
    Parmanand Sharma, Abhai Mansingh, and K. Sreenivas, Applied Physics Letters, 80(4), 553 (2002)
  • First-principles calculations of vacancy effects on structural and electronic properties of TiCx and TiNx
    Z. Dridi, B. Bouhafs, P. Ruterana and H. Aourag , J. Phys.: Condens. Matter 14, 10237-10249 (2002)
  • Anisotropic relaxations introduced by Cd impurities in Rutile TiO2: first-principles calculations and experimental support
    L.A. Errico, G. Fabricius, M. Renteria, P. de la Presa and M. Forker, Phys. Rev. Lett. 89, 055503 (2002)
  • Nature of the spin-singlet ground state in CaCuGe2O6.
    Roser Valenti, Tanusri Saha-Dasgupta and Claudius Gros, Phys. Rev. B 66, 054426 (2002)
  • X-ray Faraday effect of ferromagnetic films: contribution of the core exchange splitting
    J. Kunes, P. M. Oppeneer, H.-Ch. Mertins, F. Schafers, A. Gaupp, W. Gudat, and P. Novák, JMMM, 240, 454, 2002
  • Electronic structure of CrO 2 as deduced from its magneto-optical Kerr spectra
    J. Kunes, P. Novák, P.M.Oppeneer, C. König, M. Fraune, U. Rüdiger, G. Güntherodt, and C. Ambrosch-Draxl, Phys. Rev. B, 65, 165105, 2002
  • Electronic structure of magnetite
    P. Novák, J. Kunes, and P. M. Oppeneer, Physica B, 312-313, 785, 2002
  • First-principles investigation of the damping of fast magnetization precession in ferromagnetic 3d metals
    J. Kunes and V. Kamberský, Phys. Rev. B, 65, 212411, 2002
  • Optical and reduced band gap in n- and p-type GaN and AlN
    C. Persson, Bo E. Sernelius, A. Ferreira da Silva, C. Moyses Araujo, R. Ahuja, and B. Johansson, J. Appl. Phys. 92, 3207 (2002).
  • Electronic structure calculations of solids using the WIEN2k package for material sciences
    K.Schwarz, P.Blaha and G.K.H.Madsen, Comp.Phys.Commun. 147, 71 (2002)
  • The electronic structure of wurtzite and zincblende AlN: an ab initio comparative study
    F. Litimein, B. Bouhafs, Z. Dridi and P. Ruterana, New J. Phys. 4, 64 (2002)
  • Polarization dependent soft-x-ray absorption of highly oriented ZnO microrod arrays
    J. -H. Guo, L. Vayssieres, C. Persson, R. Ahjua, B. Johansson, and J. Nordgren, J. Phys.: Condens. Matter 14, 6969 (2002)
  • Analysis of the electron localization, the anisotropy of electrical conductivity, the orbital ordering and spin exchange interactions in BaVS3 on the basis of first principles and semi-empirical electronic structure calculations
    M.-H. Whangbo, H.-J. Koo, D. Dai and A. Villesuzanne, J. Solid State Chem. 165, p. 345-358, 2002
  • ZrZn2: geometrical enhancement of the local DOS and quantum design of magnetic instabilities
    Ezio Bruno, Beniamino Ginatempo and J.B. Staunton, Phys Rev. B 65, 092503 (2002)
  • Band gap narrowing of titanium dioxide by sulfur doping
    T. Umebayashi, T. Yamaki, H. Itoh and K. Asai , Appl. Phys. Lett. 81, 454, (2002)
  • Electronic precursor states of the charge density wave in NbSe3
    J.Schaefer, E.Rotenberg, S.D.Kevan, P.Blaha, R.Claessen and R.E.Thorne, Physica B 312-313, 650 (2002)
  • Electronic structure of the pyrochlore metals Cd2Os2O7 and Cd2Re2O7
    D.J.Singh, P.Blaha, K.Schwarz and J.O.Sofo, Phys.Rev B65, 155109
  • First-principles calculations of the structural and electronic properties of the ScN(001) surface
    Noboru Takeuchi and Sergio E. Ulloa, Physical Review B, Vol. 65 (2002) 235307
  • Effect of W on structural stability of TiAl intermetallics and the site preference of W
    R. Yu, L. L. He, and H. Q. Ye, Phys. Rev. B, 65, 184102, 2002
  • A quantum mechanical study of the structural and electronic properties of compound SnmOn clusters
    A.M. Mazzone, Computational Material Science, 24, 401, 2002
  • Calculated electronic structure of metallic multilayers formed by noble and transition metals
    A.M. Mazzone, Eur. Phys. J., B 26, 407, 2002
  • Nonlinear surface magneto-optics of ferromagnetic Ni/Cu(001) from first principles
    N. N. Dadoenkova, T. Andersen, and W. Hübner, Applied Physics B: Lasers and Optics (2002), DOI: 10.1007/s003400200841
  • Defective structure of the ThFe0.2Sn2 and PrFe0.4Sn2 compounds
    T.Spartaru, P.Manfrinetti, A.Palenzona, P.Blaha, M.L.Fornasini and G.Principi, Intermetallics 10, 423 (2002)
  • Influence of Cd imputity on the electronic properties of CuAlO2 delafossite: first-principles calculations
    M. V. Lalic, J. Mestnik-Filho, A. W. Carbonari, R. N. Saxena and M. Moralles, J Phys:Condes. Matter 14 (2002) 5517
  • Ab-initio study of tetragonal variants in Ni2MnGa alloy
    Ayuela, A.,Enkovaara, J., and Nieminen, R.M, J. Phys.:Condens. Matter 14, 5325 (2002)
  • Magnetic anisotropy in Ni2MnGa
    Enkovaara, J., Ayuela A., Nordström, L., and Nieminen, R.M, Phys. Rev. B 65, 134422 (2002)
  • Structural, thermal and magnetic properties of Ni2MnGa
    Enkovaara, J., Ayuela A., Nordström, L., and Nieminen, R.M, J. Appl. Phys. 91, 7798 (2002)
  • Possible high-pressure structures of sulphur trioxide
    Toomas Tamm and Pekka Pyykkö, Chemical Communications, 336-337 (2002)
  • Optical properties of beta-FeSi2 under pressure
    K.Takarabe, R.Teranishi, J.Oinuma, Y.Mori, T.Suemasu, S.Chichibu and F.Hasegawa, Phys.Rev. B 65, 165215
  • First principles calculation of the crystal field splitting in rare earth borocarbides
    M.Divis, J.Rusz, G.Hilscher, H.Michor, P.Blaha and K.Schwarz, Czech. J. Phys. 52, 283 (2002)
  • Large Orbital Moments and Internal Magnetic Fields in Lithium Nitridoferrate(I)
    J. Klatyk, W. Schnelle, F.R. Wagner, R. Niewa, P. Novak, R. Kniep, M. Waldeck, V. Ksenofontof and P. Gütlich, Physical Review Letters 88, 207202 (2002).
  • Application of the full-potential linear augmented-plane-wave method to the study of electronic properties in semiconductors with d valence electrons
    Ali Zaoui; Fouad El Haj Hassan, Philosophical Magazine B, 82, 791, 2002
  • Quantum mechanical computations at the atomic scale for material sciences
    K.Schwarz and P.Blaha, Proceedings of WCCM-V, Vienna 2002 (ISBN 3-9501554-0-6)
  • Electronic and magnetic structure of CsV2O5
    Roser Valenti and T. Saha-Dasgupta, Phys. Rev. B 65, 144445 (2002)
  • Substrate effects in the magneto-optical second-harmonic generation from first principles: Fe/Cu(001)
    Torsten Andersen and W. Hübner, Physical Review B, vol. 65, article no. 174409, 2002
  • Effect of metal-oxygen covalent bonding on the competition between Jahn-Teller distortion and charge disproportionation in the perovskites of high-spin d4 metal ions, LaMnO3 and CaFeO3
    M.-H. Whangbo, H.-J. Koo, A. Villesuzanne and M. Pouchard, Inorganic Chemistry, 41, 1920, 2002
  • First-principles study of the ferroelastic phase transition in CsCl2
    J.A.Valgoma, J.M.Perez-Mato, A.Garcia, K.Schwarz and P.Blaha, Phys.Rev. B65, 134104 (2002)
  • Electric field gradients at Ta in Zr and Hf inter-metallic compounds
    L.A.Terrazos, H.M.Petrilli, M.Marszalek, H.Saitovitch, P.R.J.Silva, P.Blaha and K.Schwarz, Solid State Commun. 121, 525 (2002)
  • Spectroscopic signatures of spin-charge separation in the quasi-one-dimensional organic conductor TTF-TCNQ
    R.Claessen, M.Sing, U.Schwingenschloegl, P.Blaha, M.Dressel and C.S.Jacobsen, Phys.Rev.Lett. 88, 096402 (2002)
  • Calculated structural stabilities of U, Np, Pu and Am; new high-pressure phases for Am and Pu
    Michel Penicaud, J. Phys.: Condens. Matter 14, 3575 (2002)
  • The inherent tensile strength of iron
    D. M. Clatterbuck, D. C. Chrzan, J. W. Morris Jr., Phil. Mag. Let., 82, 141, 2002
  • Full-potential electronic structure of Ti2AlC and Ti2AlN
    G. Hug and E.Fries, Phys.Rev. B65, 113104 (2002)
  • What density-functional theory can tell us about the spin-density wave in Cr
    S. Cottenier, B. De Vries, J. Meersschaut, M. Rots, J. Phys.: Condens. Matter 14 (2002) 3275-3283
  • First principles calculations of the ground state properties and stability of ScN
    Noboru Takeuchi, Phys. Rev. B 65, 045204 (2002)
  • First-principles calculations of hyperfine fields in the CeIn3 intermetallic compound
    M.V. Lalic, J. Mestnik-Filho, A.W. Carbonari, R.N. Saxena, H. Haas, PRB, 65, 054405, 2002
  • Density-functional theory investigation of hardness, stability, and electron-energy-loss spectra of carbon nitrides with C11N4 stoichiometry
    M.Mattesini and S.F.Matar, Phys.Rev. B65, 075110 (2002)
  • Spin-orbit splitting of the L-gap surface state on Au(111) and Ag(111)
    G.Nicolay, F.Reinert, S.Hüfner and P.Blaha, Phys. Rev. B65, 033407 (2002)
  • The band structure of MgB2 with different lattice constants
    Xiangang Wan, Jinming Dong, Hongming Weng and D. Y. Xing, Phys. Rev. B 65, 012502 (2002)
  • Melting of iron and other metals at earth s core conditions: A simplified computational approach
    Y. Wang, R. Ahuja, and B. Johansson, Phys. Rev. B, 65, 014104, 2002
  • Itinerant metamagnetism and possible spin transition in LaCoO3 by temperature/hole doping
    P.Ravindran, H.Fjellvag, A.Kjekshus, P.Blaha, K.Schwarz and J.Luitz J.Appl.Phys.91, 291 (2002)

2001

  • First-Principles Calculations of Electronic Structure and Structural Properties for MoV, MoNb, and MoTa
    R. de Coss, A. Aguayo, and G. Murrieta, High-Temperature Ordered Intermetallic Alloys IX, MRS Symposium Proceedings 646, N5.33 (2001)
  • Photocatalytic Property and Electronic Structure of LnTaO4 (Ln=La, Ce, Pr, Nd, and Sm)
    M.Machida, S.Murakami, T.Kijima, S.Matsushima, M.Arai, Journal of Physical Chemistry B, Vol.105, No.16, 3289-3294 (2001)
  • Electronic Structure of Layered Perovskite Tantalate Photocatalysts, RbNdTa2O7(Ln=La, Pr, Nd, and Sm) for Overall Water Splitting
    M.Machida, J.Yabunaka, T.Kijima, S.Matsushima, M.Arai , Intenational Journal of Inorganic Materials, Vol.3, No.6, 545-550 (2001)
  • Magnetism of HoCo2 and ErCo2 under high pressure
    O. Syschenko, T. Fujita, V. Sechovsky, M. Divis, H. Fujii, Journal of Alloys and Compounds 317-318 (2001) 438.
  • Density functional prediction of a magnetic ground state of UFeSi
    M. Divis, L. Steinbeck, M. Richter, P. Mohn, Journal of Alloys and Compounds 321 (2001) 10.
  • U ternaries with ZrNiAl structure - lattice properties
    L. Havela, M. Divis, V. Sechovsky, A.V. Andreev, F. Honda, G. Oomi, Y. Meresse, S. Heathman, Journal of Alloys and Compounds 322 (2001) 7.
  • Semi-empirical and ab-initio calculations of the crystal field interaction in rare earth cuprates
    M. Divis, V. Nekvasil, Journal of Alloys and Compounds 323-324 (2001) 567.
  • Magnetism in RECo2 compounds under high pressure
    O. Syschenko, T. Fujita, V. Sechovsky, M. Divis, H. Fujii, Journal of Magnetism and Magnetic Materials 226-230 (2001) 1062.
  • Magnetism in ErCo2 under high pressure
    O. Syschenko, T. Fujita, V. Sechovsky, M. Divis, H. Fujii, Physical Review B 63 (2001) 054433.
  • Infrared transmission study of crystal-field excitations in Sm1-xBa2-xCu3O6+y
    D. Barba, S. Jandl, V. Nekvasil, M. Marysko, M. Divis, A.A. Martin, C.T. Lin, M. Cardona, T. Wolf, Physical Review B 63 (2001) 054528.
  • Crystal field and magnetocrystalline anisotropy in ErNiAl
    P. Javorsky, M. Divis, H. Sugawara, H. Sato, Physical Review B 65 (2001) 014404.
  • Magnetism of HoCo2 and ErCo2 under high pressure
    O. Syschenko, T. Fujita, V. Sechovsky, M. Divis, H. Fujii, Journal of Alloys and Compounds 317-318 (2001) 438.
  • Hyperfine magnetic fields in partially disordered Fe-Si alloys with Si content near 25 at. %
    A. K. Arzhnikov, L. V. Dobysheva, G. N. Konygin, E. V. Voronina, and E. P. Yelsukov, PHYSICAL REVIEW B, VOLUME 65, 024419 (2001)
  • Formation of hyperfine fields in alloys
    Arzhnikov A.K., L.V. Dobysheva, Phys.Met.Metallogr., 2001, v.91, Suppl.2, p.385-389
  • Structural properties of copper
    F. Jona and P.M. Marcus, Phys. Rev. B 63, 094113 (2001)
  • On the search for Fermi surface nesting in quasi-2D materials
    P. Aebi, Th. Pillo, H. Berger, F. Lévy, J. Electron Spectrosc. and Relat. Phenom. 117-118, 433-449 (2001)
  • First-principles studies of Ti impurities in SiC
    K. O. Barbosa, W. V. M. Machado, and L. V.C. Assali, Physica B 308-310, 726 (2001)
  • First-principle calculation of optical properties of wurtzite AlN and GaN
    C. Persson, R. Ahuja, A. Ferreira da Silva, and B. Johansson, J. Cryst. Growth 231, 407 (2001).
  • Electronic Properties of MoSi2-Type Hf2 Intermetallic Compounds (X = Pd, Ag, Cd)
    I. Yaar, S. Mytal-Beck and Z. Berant, Hyperfine Interactions 136/137: 777-781, 2001
  • Experimental and theoretical study of the electronic structures of AuAl2
    L.S. Hsu, G.Y. Guo, J.D. Denlinger and J.W. Allen, J. Phys. Chem. Solids 62, 1047 (2001)
  • Electron confinement and optical enhancement in Si/SiO2 superlattices
    Pierre Carrier, Laurent J. Lewis, and M.W. Chandre Dharma-wardana, Physical Review B, volume 64, page 195330, 2001
  • Structural, electronic, and effective-mass properties of silicon and zinc-blende group-III nitride semiconductor compounds
    L.E. Ramos, L.K. Teles, L.M.R. Scolfaro, J.L.P. Castineira, A.L. Rosa, and J.R. Leite, Phys. Rev. B 63, 165210 (2001)
  • Vacancies in CdTe: experiment and theory
    S. Lany, V. Ostheimer, H. Wolf, Th. Wichert, Physica B 308-310, 958 (2001)
  • Defect identification by means of electric field gradient calculation
    S. Lany, V. Ostheimer, H. Wolf, Th. Wichert, Physica B 308-310, 980 (2001)
  • Spin state behavior in some cobaltites (III) and (IV) with perovskite or related structure.
    M. Pouchard, A. Villesuzanne and J.-P. Doumerc, Journal of Solid State Chemistry 162, 282 (2001)
  • First-Principles Calculations of Optical Properties of AlN, GaN, and InN Compounds under Hydrostatic Pressure
    B. Abbar, B. Bouhafs, H. Aourag, G. Nouet, P. Ruterana, phys. stat. sol. (b) 228 , No.2, 457 –460 (2001)
  • Electronic structure of CuCl(x)Br(1-x), CuCl(x)I(1-x), CuBr(x)I(1-x) alloys
    F. El Haj Hassan and A. Zaoui Superlattices and Microstructures 30, 75-80 (2001)
  • Structural properties of copper halides
    F. El Haj Hassan, A. Zaoui and W. Sekkal Material Science and Engineering B 87, 40-47 (2001)
  • Full potential linear augmented plane wave calculations of structural and electronic properties of BN, BP, BAs and BSb
    A. Zaoui and F. El Haj Hassan J.Phys. : Condens. Matter 13, 253-262 (2001)
  • Electronic Structure, hyperfine interactions and disordering effects in iron nitride Fe4N
    A.N. Timoshevskii, V.A. Timoshevskii, B.Z. Yanchitsky, and V.A. Yavna, Computational Materials Science 22 (2001) 99-105
  • Electron-density distribution in stichovite, SiO2: a new high-energy synchrotron-radiation study
    A.Kirfel, H.-G.Krane, P.Blaha, K.Schwarz, and T.Lippmann, Acta Ctryst. A 57, 663 (2001)
  • Correlation induced paramagnetic ground state in FeAl
    P.Mohn, C.Persson, P.Blaha, K.Schwarz, P.Novak and H.Eschrig, Phys.Rev.Lett. 87, 196401 (2001)
  • High-temperature symmetry breaking in the electronic band structure of the quasi-one-dimensional solid NbSe3
    J.Schaefer, E.Rotenberg, S.D.Kevan, P.Blaha, R.Claessen and R.E.Thorne, Phys.Rev.Lett. 87, 196403 (2001)
  • Electric field gradients in MgB2 synthesized at high pressure: 111Cd TDPAC study and ab initio calculation
    A.V. Tsvyashchenko, L.N. Fomicheva, M.V. Magnitskaya et al., Solid State Commun. 119, 153 (2001)
  • Efficient linearization of the augmented plane-wave method
    G.Madsen, P.Blaha, K.Schwarz, E.Sjöstedt,and L.Nordström, Phys.Rev. B64, 195134 (2001)
  • X-ray faraday effect at the L2,3 edges of Fe, Co and Ni: Theory and experiment
    J.Kunes, P.M.Oppeneer, H.Mertins, F.Schaefers, A.Gaupp, W.Gudat, and P.Novak, Phys.Rev. B 64, 174417 (2001)
  • Soft X-ray magnetic dichroism and Faraday rotation measured with linearly polarized light
    H.Mertins, F.Schaefers, A.Gaupp, W.Gudat, J.Kunes, P.M.Oppeneer, Nuclear Instr.Meth.Phys.Res. A 467, 1407 (2001)
  • Electronic structure and magnetism in UPtAl
    A.Andreev, M.Divis, P.Javorsky, K.Prokes, V.Sechovsky, J.Kunes and Y.Shiokawa, Phys. Rev. B 64, 144408 (2001)
  • Observation of the X-Ray magneto-optical Voigt effect
    H.Mertins, P.M.Oppeneer, J.Kunes, A.Gaupp, D.Abramsohn and F.Schaefers, Phys. Rev. Lett. 87, 047401 (2001)
  • Magnetic, magneto-optical and structural properties of URhAl from first principles calculations
    J.Kunes, P.Novak, M.Divis and P.M.Oppeneer, Phys. Rev. B 63, 205111 (2001)
  • Effective electron and hole masses in intrinsic and heavily n-doped GaN and AlN
    C.Persson, Bo E.Sernelius, A.Ferreira da Silva, R.Ahuja, B.Johansson, J.Phys.: Cond.Matter 13, 8915 (2001)
  • First-principle calculations of the dielectric function of zinc-blende and wurtzite InN
    C.Persson, R.Ahuja, A.Ferreira da Silva, B.Johansson, J.Phys.: Cond.Matter 13, 8945 (2001)
  • Electronic structure of the sodium and potassium electrosodalites (Na/K)8(AlSiO4)6
    G.Madsen, B.Iversen, P.Blaha and K.Schwarz, Phys.Rev. B64, 195102 (2001)
  • Thermodynamic properties of the catinide metals Th and U: A first principles study
    Li Li and Wang Yi , Phys.Rev. B63, 245108 (2001)
  • Thermodynamic properties of Sodium: A first principles study
    Wang Yi and Sun Yun-Feng, Chin.Phys.Lett. 18, 864 (2001)
  • Some factors governing Ag and Cu Low coordination in chalcogenide environments
    E.Gaudin, F.Boucher and M.Evain, J.SSC 160, 212 (2001)
  • Electrionic structure of fcc Th - spin orbit calculations with 6p1/2 local orbital extension
    J.Kunes, P.Novak, R.Schmid, P.Blaha and K.Schwarz, Phys.Rev. B 64, 153102 (2001)
  • Selection Rules in (e,2e) Spectroscopy from Surfaces
    R. Feder and H. Gollisch, Solid State Commun. 119 (2001) 625
  • Shock-induced alpha-omega transition in titanium
    C.W.Greeff, D.R.Trinkle, R.C.Albers, J.Appl.Phys. 90, 2221 (2001)
  • Partial core hole screening in the Cu L3 edge
    J.Luitz, M.Maier, C.Hebert, P.Schattschneider, P.Blaha, K.Schwarz and B.Jouffrey, Eur.Phys.J. B21, 363 (2001)
  • Electric structure of mixed valence (YM)2BaNiO5
    P.Novak, F.Boucher, P.Gressier, P.Blaha and K.Schwarz, Phys.Rev. B63, 235114 (2001)
  • First principles studies of electronic structure of rare earth borocarbides
    M.Divis, H.Michor, S.Khmelevskyi, P.Blaha, G.Hilscher and K.Schwarz, in: K.H.Müller and V.Narozhnyi, Rare earth transition metal borocarbides (nitrides): Superconducting, mafnetic and normal state properties, p.83-88, Kluver (2001)
  • Three-dimensional band mapping by angle-dependent very-low-energy electron diffraction and photoemission: Methodology and application to Cu ,
    V.N.Strocov, R.Vlaessen, G.Nicolay, S.Hüfner, A.Kimura, A.Harasawa, S.Shin, A.Kakizaki, H.I.Starnberg, P.O.Nilsson and P.Blaha, Phys.Rev. B63, 205108 (2001)
  • Calculated elastic and electronic properties of MgB2 at high pressures
    I.Loa, K.Syassen, Solid state commun. 118, 279 (2001)
  • Effective electronic masses in wurtzite and zinc-blende
    C.Persson, A.Ferreira da Silva, R.Ahuja, B.Johansson, J.Crystal Growth 231, 397 (2001)
  • Full band calculation of doping-induced band-gap narrowing in p-type GaAs
    C.Persson, R.Ahuja, B.Johansson, Phys. Rev. B64, 033201-1 (2001)
  • Photoluminescence study of II-VI semiconductors by using radioactive As dopants
    S.Lany, J.Hamann, ISOLDE Collaboration, V.Ostheimer, H.Wolf and Th.Wichert, Physica B302-303, 114 (2001)
  • Local symmetry and bonding effects on electron energy-loss near-edge structures: Ab initio study of an NiAl grain boundary
    D.A.Pankhurst, G.A.Botton, C.J.Humphreys, Phys.Rev. B63, 205117 (2001)
  • Study of the local atomic strain field in a Zr-doped TiAl intermetallic alloy by EXAFS and ab initio FLAPW calculations.
    A. Ponchel, G. Hug and M. Jaouen, Ultramicroscopy, 86, 265 (2001)
  • From the Shockley Surface State on Cu(111) to sp-like Surface Resonances on Cu3Au(111)
    R. Courths, M. Lau, H. Gollisch, T. Scheunemann and R. Feder: Phys. Rev. B (2001) (in press)
  • Mapping of the Electronic Structure of Surfaces by Low-Energy (e,2e) Spectroscopy
    H. Gollisch, T. Scheunemann and R. Feder: Solid State Commun. 117 (2001) 691
  • Interaction Between Catalyst and Support 2. Low Coverage of Co and Ni on Alumina Surface
    Q. Ma, K. Klier, H. Cheng, J.W. Mitchell and K.S. Hayes, J. Phys. Chem. B 104 (2001) 2212-21.
  • First-principles study on the tendency to ferroelectricity of CaTiO3
    Y.X.Wang, W.L.Zhong, C.L.Wang and P.L.Zhang, Solid State Commun. 117, M461 (2001)
  • Interlayer exchange coupling in fine layered Fe/Au superlattices
    A. Yoshihara, J.T. Wang, K. Takanashi, K. Himi, Y. Kawazoe, H. Fujimori and P. Grunberg, Phys. Rev. B63, 100405 (2001)
  • Realization of an ultra-high magnetic field on a nano-scale
    S.T. Chui, Jian-Tao Wang, Lei Zhou, K. Esfarjani and Yoshiyuki Kawazoe, J. Phys. Conds. Matt. 13, L49 (2001)
  • Electronic and Magnetic Structures in Slab Models Including Al/Co and O/Co Interfaces
    M. Ichimura, T. Onogi, J. Hayakawa and K. Itoh, Jpn. J. Appl. Phys. 40, 4528 (2001)
  • Local symmetry and bonding effects on electron energy-loss near-edge strutures: Ab initio study of an NiAl garin boundary
    D.A.Pankhurst, G.A.Botton, C.J.Mumphreys, Phys.Rev. B63, 205117 (2001)
  • A Mössbauer study of the new phases Th4Fe13Sn5 and ThFe0.22Sn2
    G.Principe, T.Spataru, A.Maddelena, A.Palenzona, P.Manfrinetti, P.Blaha, K.Schwarz, V.Kuncser and G.Filoti, J.Alloys and Compounds 317-318, 567 (2001)
  • Recovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr Multipole Refinement Project
    S.Pillet, M.Souhassou, C.Lecomte, K.Schwarz, P.Blaha, M.Rerat, A.Lichanot, and P.Roversi, Acta Cryst. A57, 290 (2001)
  • Study of the local atomic strain field in a Zr-doped TiAl intermetallic alloy by EXAFS and ab initio FLAPW calculations.
    A. Ponchel, G. Hug and M. Jaouen, Ultramicroscopy, 86, 265 (2001)
  • Interlayer exchange coupling in fine layered Fe/Au superlattices.
    A. Yoshihara, J.T. Wang, K. Takanashi, K. Himi, Y. Kawazoe, H. Fujimori and P. Grunberg, Phys. Rev. B, 63, 100405 (2001)
  • Realization of an ultra-high magnetic field on a nano-scale.
    S.T. Chui, Jian-Tao Wang, Lei Zhou, K. Esfarjani and Yoshiyuki Kawazoe, J. Phys. Conds. Matt. 13, L49 (2001)
  • Development of a tight-binding potential for bcc Zr: Application to the study of vibrational properties.
    M.Porta and T.Castan, Phys. Rev. B 63, 134104 (2001)
  • Modeling the electronic behavior of $\gamma$-LiV$_2$O$_5$: a microscopic study.
    Roser Valenti, T. Saha-Dasgupta, J.V. Alvarez, K. Pozgajcic and Claudius Gros, Phys. Rev. Lett. 86, 5381 (2001)
  • Ab initio search of carbon nitrides, isoelectronic with diamond, likely to lead to new ultra hard materials
    S.F.Matar, M.Mattesini, C.R.Acad.Sci. Paris, Chimie/Chemistry 4, 255-272 (2001)
  • The influence of carbon and nitrogen on the electronic structure and hyperfine interactions in face-centered-cubic iron-based alloys
    A.N.Timoshevskii, V.A.Timoshevskii and B.Z.Yanchitsky, J.Phys.: Condens. Matter 13, 1051-1061 (2001)
  • Experimental and theoreitcal study of the electronic structure of PtGa$_2$
    L.Hsu, G.Y.Guo, J.D.Denlinger and J.W.Allen, Phys.Rev. B63, 155105-1 (2001)
  • Electric-field-induced charge-density variations in covalently bonded binary compounds
    J.Stahn, U.Pietsch, P.Blaha and K.Schwarz, Phys.Rev. B63, 165205-1 (2001)
  • Static quadrupole moment of the five-quasiparticle K=35/2 Isomer in (179)W studied with the level-mixing spectroscopy method
    D.L.Balabanski, K.Vyvey, G.Neyens, N.Coulier, R.Coussement, G.Georgiev, A.Lupine-Szily, S.Ternier, S.Teughels, M.Mineva, P.M.Walker, P.Blaha, D.Almehed and S.Frauendorf, Phys.Rev.Lett. 86, 604 (2001)
  • From the Shockley Surface State on Cu(111) to sp-like Surface Resonances on Cu3Au(111)
    R. Courths, M. Lau, H. Gollisch, T. Scheunemann and R. Feder: Phys. Rev. B (2001) (in press)
  • Mapping of the Electronic Structure of Surfaces by Low-Energy (e,2e) Spectroscopy
    H. Gollisch, T. Scheunemann and R. Feder: Solid State Commun. 117 (2001) 691
  • Interaction Between Catalyst and Support 2. Low Coverage of Co and Ni on Alumina Surface
    Q. Ma, K. Klier, H. Cheng, J.W. Mitchell and K.S. Hayes, J. Phys. Chem. B 104 (2001) 2212-21.
  • Electronic structure and electric field gradient calculations of Al2SiO5 polymorphs
    M.Iglesias, K.Schwarz, P.Blaha, D.Baldomir, Phys.Chem.Minerals 28, 67 (2001) (PDF-file)
  • Electronic structure study of Co Adsorption on the Fe(001) surface
    S.K.Nayak, M.Nooijen, S.L.Bernasec and P.Blaha, J.Phys.Chem. B105, 164 (2001)
  • First-principles study on the tendency to ferroelectricity of CaTiO3
    Y.X.Wang, W.L.Zhong, C.L.Wang and P.L.Zhang, Solid State Commun. 117, 461 (2001)

2000

  • Electronic Properties of Germanium Quantum Films
    A.N. Kholod, A. Saul, J. Fuhr, V.E. Borisenko, and F. Arnaud d'Avitaya, Phys. Rev. B 62, 12949 (2000)
  • Full-potential LAPW calculation of magnetic Compton profile of Ni
    Tunna Baruah, Rajendra R. Zope, Anjali Kshirsagar, Phys. Rev. B, 62, 16435 (2000)
  • Stable and metastable structures of Co on Cu(001): an ab initio study
    R. Pentcheva and M. Scheffler , Phys. Rev B 61, 2211 (2000).
  • The electronic structure of CaCuO2 and SrCuO2
    H. Roesner, M. Divis, K. Koepernik, S-L. Drechsler and H. Eschrig, Journal of Physics: Condensed Matter 12 (2000) 5809.
  • Local magnetic moments and hyperfine magnetic fields in disordered metal-metalloid alloys
    A. K. Arzhnikov and L. V. Dobysheva, PHYSICAL REVIEW B VOLUME 62, NUMBER 9 (2000) 5324-5326
  • Interplay between electron-electron interaction and electron-phonon coupling near the Fermi surface of 1T-TaS2
    Th. Pillo, J. Hayoz, H. Berger, R. Fasel, L. Schlapbach, P. Aebi, Phys. Rev. B 62, 4277-4287 (2000)
  • Geometrical and electronic structure of Pd clusters on graphite
    M. Bovet, E. Boschung, J. Hayoz, Th. Pillo, G. Dietler, P. Aebi, Surf. Sci. 473, 17-24 (2000)
  • Pressure dependence of band gaps in PbS, PbSe and PbTe
    Z. Nabi, B. Abbar, S. Meçabih, A. Khalfi and N. Amrane. , Computational. Materials. Science,Vol 18, 127-131,2000
  • Description of structural and electronic properties of TiC
    Z. Nabi, B. Abbar, S. Meçabih, A. Khalfi and N. Amrane. , Physica A.,Vol 285,392-396,2000
  • A theoretical study of the magnetic properties of the infinite layer superconductor
    Pablo de la Mora and Gustavo Tavizon, Int. Journ. of Quant. Chem. 80, 499, 2000
  • Ab-initio-Monte Carlo studies on the finite-temperature properties of L10 FeAu superlattice
    Jian-Tao Wang, Lei Zhou, Ding-Sheng Wang and Yoshiyuki Kawazoe, Materials Transactions, JIM, 41, 601 (2000)
  • Hyperfine fields and local lattice relaxation at 4d and 5sp impurities in bcc iron
    S.Cottenier and H.Haas, Phys.Rev. B62, 462 (2000)
  • Exchange interaction and magnetic phase transition in layered Fe/Au superlattices
    Jian-Tao Wang, Lei Zhou, Ding-Sheng Wang and Yoshiyuki Kawazoe, Phys.Rev. B62, 3354 (2000)
  • Gradient-corrected density functional calculation of elastic constants of Fe, Co and Ni in bcc, fcc and hcp structures
    G.Y.Guo and H.H.Wang, Chinese J.of Physics 38, 949 (2000)
  • Interaction Between Catalyst and Support 1. Low Coverage of Co and Ni on Silica Surface
    Q. Ma, K. Klier, H. Cheng, J.W. Mitchell and K.S. Hayes, J. Phys. Chem. B 104 (2000) 10618-26.
  • Structural and electronic properties of Xe
    M.Springborg, J.Phys.: Condens.Matter 12, 9689 (2000)
  • Electronic structure and optical properties or ThPd3 and UPd3
    T.Nautial, S.Auluck, P.Blaha and C.Ambrosch-Draxl, Phys.Rev. B62, 15547 (2000)
  • Electronic structure and chemical bonding effects upon the bcc to Omega phase transition: Ab initio study of Y, Zr, Nb, and Mo
    G.B.Grad, P.Blaha, J.Luitz, K.Schwarz, A.Fernandez Guilerrmet, S.J.Sferco, Phys.Rev. B62, 12743 (2000)
  • Nonstoichiometric interfaces and Al2O3 adhesion with Al and Ag
    W.Zhang, and J.R.Smith, Phys.Rev.Lett. 85, 3225 (2000)
  • Structure and adhesion of Nb/alpha-Al2O3 interface
    W.Zhang , J.R.Smith, Phys.Rev. B61, 16883 (2000)
  • Magnetic relaxation properties of helium-3 adsorbed on hexagonal boron nitride
    T. P. Crane and B. P. Cowan, Phys.Rev. B62, 11359 (2000)
  • Rare earth borocarbides: Electronic structure calculations and electric field gradients
    M.Divis, K.Schwarz, P.Blaha, G.Hilscher, H.Michor and S.Khmelevskyi, Phys.Rev. B62, 6774 (2000)
  • Group V acceptors in CdTe: Ab initio calculation of lattice relaxation and the electric field gradient
    S.Lany, P.Blaha, J.Hamann, V.Ostheimer, H.Wolf and T.Wichert, Phys.Rev. B 62, R2259 (2000)
  • Calculated equation of state of Al, Cu, Ta, Mo, and W to 1000 GPa
    Yi Wang, D. Chen, X. Zhang, Phys.Rev.Lett. 84, 3220 (2000)
  • The orientation-dependent simulation of ELNES
    C.Hebert-Souche, P.-H.Louf, P.Blaha, M.Nelhiebel, J.Luitz, P.Schattschneider, K.Schwarz, B.Jouffrey, Ultramicroscopy, 83, 9-16 (2000)
  • Gradient-corrected density functional calculations of structural and magnetic properties of bcc, fcc and hcp Cr
    H.H.Wang and G.Y.Guo, JMMM 209, 98 (2000)
  • Calculated elastic constants and electronic and magnetic properties of bcc, fcc and hcp Cr crystals and thin films
    G.Y.Guo and H.H.Wang, Phys Rev. B. 62, 5136 (2000)
  • Mo cluster formation in the intercalation compund LiMoS2
    X. Rocquefelte, F. Couhcer, P. Gressier, G. Ouvrard, P. Blaha and K. Schwarz, Phys Rev. B. 62, 2307-2400 (2000)
  • Calculations of electric field gradients in solids: How theory can complement experiment
    P.Blaha, K.Schwarz, W.Faber and J.Luitz, Hyperfine Int. 126, 389 (2000)
  • Mo cluster formation in the intercalation compound LiMoS2
    X. Rocquefelte, F. Boucher, P. Gressier, G. Ouvrard, P. Blaha, and K. Schwarz, Phys.Rev. B 62, 2397 (2000)
  • Energy gap of the spin density wave at the Cr(110) surface
    J. Schaefer, Eli Rotenberg, S.D. Kevan, P. Blaha, Surface Science 454-456, 885 (2000).
  • Classical Mean-Field Approach for Thermodynamics: Ab Initio Thermophysical Properties of Cerium
    Yi Wang, Phys. Rev. B 61, R11863 (2000).
  • First-Principles Thermodynamic Calculations of delta-Pu and epsilon-Pu
    Yi Wang and Yunfeng Sun, J. Phys.: Conden. Matter 12, L311 (2000).
  • Mean-Field Potential Approach to Thermodynamic Properties of Metal: Al as a Prototype
    Yi Wang and Li Li, Phys. Rev. B 62, 196 (2000).
  • Electronic Structure and Optical Properties of CdMoO4 and CdWO4
    Y. Abraham, N. A. W. Holzwarth, and R. T. Williams: Phys. Rev. B 62, 1733-1741 (2000)
  • Electronic and Structural Properties of Extended-Chain Compounds and Polymers
    M. Springborg: Int. J. Quant. Chem. 77: 843-858 (2000)
  • Calculated equilibrium properties, electronic structures and structral stabilities of Th, Pa, U, Np and Pu
    M.Penicaud: J.Phys. Condens. Matter 12, 5819 (2000)
  • Observation of a localized surface phonon on a oxide surface
    K. Wolter, D. Scarano, J. Fritsch, H. Kuhlenbeck, A. Zecchina, H.-J. Freund: CPL 320(2000) 206-211
  • Elastic properties of potential superhard phases of RuO2,
    J.S.Tse, D.D.Klug, K.Uehara, Z.Q.Li, J.Haines, J.M.Leger: Phys.Rev. B 61, 10029 (2000)
  • Improving the efficiency of FP-LAPW calculations,
    M.Petersen, F.Wagner, L.Hufnagel, M.Scheffler, P.Blaha, K.Schwarz: Comp.Phys.Commun. 126, 294 (2000)
  • Calculated equation of state of Al, Cu, Ta, Mo, and W to 1000 GPa,
    Yi Wang, Dongquan Chen, Xinwei Zhang: Phys.Rev.Lett. 84, 3220 (2000)
  • Ab initio structure and zone-center phonos in LiNbO3,
    V.Caciuc, A.V.Postnikov, G.Borstel: Phys.Rev. B 61, 8806 (2000)
  • Local magentic moments and hyperfine magnetic fields in Fe-M (M=Si, Sn) alloys at small mealloid concentrationrs
    A.K.Arzhnikov, L.V.Dobysheva, and F.Brouers
    Physics of the Solids State 42 (2000) 89-95
    Translated from Fizika Tverdogo Tela 42, 86-92 (2000)
  • Electronic structure of Cu(1-x)NixRh2S4 and CuRh2Se2: Band-structure calculations, X-ray photoemission and fluorescence measurements Si
    G.Hart, W.Pickett, E.Kurmaev, D.Hartmann, M.Neumann, A.Moewes, D.Ederer, R.Endoh, T.Kaniguchi and S.Nagata
    Phys.Rev.B 61, 4230 (2000)
  • Calculations of transport properties with the linearized augmented plane-wave method,
    K.Uehara, J.S.Tse: Phys.Rev. B 61, 1639 (2000)
  • Plasma-induce band edge shifts in 3C-, 2H-, 4H, 6H-SiC and Si
    C. Persson, U. Lindefelt, B. E. Sernelius
    Sol.-State Electronics 44, 471-476 (2000)
  • Structure optimization and frozen phonons in LiNbO3
    A. V. Postnikov, V. Caciuc, G. Borstel
    J. Phys. Chem. Solids 61, 295-299 (2000)
  • Investigation of the negative thermal expansion of ZrW2O8,
    N.Ulbrich, W.Tröger, T.Butz, P.Blaha: Z.Naturforsch. 55A, 301 (2000)
  • cal magentic moments and hyperfine magnetic fields in Fe-M (M=si, Sn9e
  • Structure and properties of NaCl and the Suzuki phase Na6CdCl8,
    M.Chall, B.Winkler, P.Blaha, K.Schwarz: J.Phys.Chem.B 104, 1191 (2000)
  • Combined study of KNbO3 and KTaO3 by different techniques of photoelectron and X-ray emission spectroscopy
    A. V. Postnikov, B. Schneider, M. Neumann, D. Hartmann, H. Hesse, A. Moewes, E. Z. Kurmaev, M. Matteuci
    J. Phys. Chem. Solids 61, 265-269 (2000)

1999

  • Cobalt impurities on noble metal surfaces
    M. Weissmann, A. Saul, Ana Maria Llois, and Javier Guevara, Phys. Rev. B {\bf 59}, 8405 (1999)
  • Magnetic contribution to the segregation energies in magnetic-nonmagnetic systems
    A. Saul and M. Weissmann, Phys. Rev. B {\bf 60}, 4982 (1999)
  • Adsorption of Pd on MoS2(0001) : ab initio electronic structure calculations
    J. D. Fuhr, J. O. Sofo, and A. Saul, Phys. Rev. B 60, 8343 (1999)
  • Full-potential LAPW calculation of electron momentum density and related properties of Li
    Tunna Baruah, Rajendra R. Zope, Anjali Kshirsagar, Phys. Rev. B, 60, 10770 (1999)
  • Electron Transfer Reactions on Cs/MoS2(0002) with Chlorine, Oxygen and Water:  High-Resolution X-Ray Photoelectron Spectroscopy and Theoretical Study
    K.T. Park, J.S. Hess and K. Klier, J. Chem. Phys. 111 (1999) 1636-49.
  • Atomic exchange processes and bimodal initial growth of Co on Cu(001)
    F. Nouvertné, U. May, M. Bamming, A. Rampe, U. Korte, G. Güntherodt, R. Pentcheva und M. Scheffler, Phys. Rev B 60,14382 (1999).
  • Doping-induced effects on the band structure in n-type 3C­, 2H­, 4H­, 6H­SiC, and Si
    C. Persson, U. Lindefelt, and B.E. Sernelius, Phys. Rev. B 60, 16479 (1999)
  • TDPAC study of the ZrCo-hydrogen system
    I. Yaar, Z. Gavra, D. Cohen, Y. Levitin, G. Kimmel, S. Kahane, H. Hemy and Z. Berant, Hyperfine Interactions 120/121: 563-568, 1999
  • Electronic structure and magnetism of itinerant 5f ferromagnets URhSi and URhGe,
    M.Divis, P.Mohn, K.Schwarz, P.Blaha, P.Novak: in "Electron Correlations and Materials Properties", A.Gonis, N.Kioussis, M.Ciftan (Eds.), Kluwer Academic/Plenum, (New York, 1999)
  • Appearance of Magnetic Moments in 3d Transition Metals in bcc and fcc lattices
    M.Tokii, S.Wakoh, T.Mizoguchi
    J.Magn.Soc.Japan 23, 1145 (1999)
  • Stabilities of Spin-configuration and Exchange-interactions in (Cr,Mg,Fe)/Ag Monoatomic Multilayers
    J.-T. Wang, L. Zhou, Y. Kawazoe, and D.-S. Wang
    Phys. Rev. B. 59, 6974 (1999)
  • Ab initio studies on the structural and magnetic properties of FeCu superlattice
    J.-T. Wang, Z.-Q. Li, L. Zhou, Y. Kawazoe, and D.-S. Wang Phys. Rev. B. 60, 3025 (1999)
  • The Electronic Structure of a High Pressure Monoclinic Selenium and the Structural Phase Transition
    M.Geshi, T.Oda and Y.Hiwatara
    J.Phys.Soc.Japan 68, 3341 (1999)
  • Electronic Properties of a Pseudomorphic Cu-Layer on Ni(111)
    H. Koschel, G. Held, P. Trischberger, W. Widdra, U. Birkenheuer und H.-P. Steinrück
    Appl. Surf. Sci. 142 (1999) 18-22
  • Soft Symmetry Selection Rules in Photoemission Spectroscopy: The (1x2) Phase of Hydrogen Adsorbed on Ni(110)
    U. Birkenheuer
    J. Chem. Phys. 110 (1999) 7449-7456
  • Electronic structure of heavy fermion behavior in LiV2O4,
    D.Singh, P.Blaha, K.Schwarz and I.I.Martin: Phys.Rev.B 60, 16259 (1999)
  • Electron doping in the honeycom bilayer superconductors (Zr,Hf)NCl
    R. Weht, A. Filippetti and W. E. Pickett
    Europhys. Letter., 48(3), 320-325 (1999)
  • Superconductivity in Ferromagnetic RuSr2GdCu2O8
    W. E. Pickett, R. Weht, and A. B. Shick
    Phys. Rev. Lett. 83 (18), 3713 (1999)
  • Direct spectroscopic observation of the energy gap formation in the spin density wave pahse transition at the Cr(110) surface,
    J.Schaefer, E.Rotenberg, G.Meigs, S.D.Kevan, P.Blaha, and S.Hufner: Phys.Rev.Lett 83, 2069 (1999)
  • Half-metallic ferrimagnetism in Mn2VAl
    R. Weht and W. E. Pickett
    Phys. Rev. B 60(18), 13006 (1999)
  • Optical properties and band structure of 2H-WSe2,
    S.Sharma, C.Ambrosch-Draxl, M.A.Khan, P.Blaha, and S.Auluck: Phys.Rev.B 60, 8610 (1999)
  • Reconstruction of the (001) Surface of Potassium Tantalate
    J. Fritsch and U. Schröder
    Phys. Stat. Sol (b) 215, 872 (1999)
  • Molecular and solid-state tests of density functional approximations: LSD, GGAs and Meta-GGAs
    S.Kurth, J.P.Perdew and P.Blaha
    Int.J.Quant.Chem. 75, 889 (1999)
  • Dependence of energy gaps and effective masses on atomic positions in hexagonal SiC
    C. Persson and D. Lindefelt
    J. Appl. Phys. 86(9), 5036 (1999)
  • Electronic density of states, 1s core-level shifts, and core ionization energies of graphite, diamond, C3N4 phases , and graphitic C11N4
    A.Snis and S.F.Matar
    Phys. Rev B 60, 10855 (1999)
  • Band gap narrowing in n-type and p-type 3C-, 2H-, 4H-, 6H-SiC and Si
    C. Persson, U. Lindefelt, B.E. Sernelius
    J. Appl. Phys. 86(8), 4419 (1999)
  • Electronic structure of KNbO3: Nb M4,5 x-ray-fluorescence measurements
    A. Moewes, A. V. Postnikov, B. Schneider, E. Z. Kurmaev, M. Matteucci, V. M. Cherkashenko
    Phys. Rev. B 60(7), 4422-4425 (1999)
  • Bloch k-selective resonant inelastic scattering of hard x rays at valence electrons of Ni in NiAl
    H. Enkisch, A. Kaprolat, and W. Schülke, M.H. Krisch and M. Lorenzen
    Phys. Rev B 60, 8624 (1999)
  • Ab initio studies on the structural and magnetic properties of FeCu superlattice
    J.-T. Wang, L. Zhou, Y. Kawazoe, and D.-S. Wang
    Phys. Rev. B 60, 3025 (1999).
  • Stabilities of Spin-configuration and Exchange-interactions in (Cr, Mn, Fe)/Ag Monatomic Multilayers
    J.-T. Wang, Z.-Q. Li, L. Zhou, Y. Kawazoe, and D.-S. Wang
    Phys. Rev. B 59, 6974 (1999)
  • Excitonic correlations in the intermetallic Fe2VAl
    R. Weht and W. E. Pickett
    Phys. Rev. B 58, 6855 (1999)
  • Spin resolved photoemission spectroscopy from InSe(0001) using circularly polarized radiation
    S.W.Yu, T.Lischke, N.Mueller, U.Heinzmann, C.Pettenkofer, A.Klein, P.Blaha and J.Braun
    J.Phys.:Condens.Matter 11 6715 (1999)
  • Full band Monte Carlo simulation of electron transport in 6H-SiC
    H.-E. Nilsson, M. Hjelm, Ch. Fröjdh, C. Persson, U. Sannemo, C. S. Petersson
    J. Appl. Phys. 86(2) 1999, 965ff
  • Dimensionality effects on the electronic and structural properties of PtS2 chains,
    M. Springborg
    Chem. Physics 246(1999), 347-361
  • Single-Crystal 27 NMR of Andalusite and Calculated Electric Field Gradients: the First Complete NMR Assingement for a 5-Coordinate Aluminium Site,
    P. L. Bryant, Chris R. Harwell, K. Wu, F. R. Fronczek, R. W. Hall, and L. G. Butler
    J. Phys. Chem. A 1999,103, 5246-5252
  • Evidence for Electron Density Features That Accompany the Noble Gas Solidification,
    R. Boese, D. Bläser, O. Heinemann, Y. Abramov, V. Tsirelson, P. Blaha, K. Schwarz
    J. Phys. Chem. A 1999, 103, 6209-6213
  • Electronic structure of fluorescent lamp cathode surfaces: BaO/W(001),
    J.Almanstoetter, T.Fries and B.Eberhard
    J.Appl.Phys. 86, 325 (1999)
  • Structure, chemical bonding, and nuclear quadrupole interactions of beta-Cd(OH)2: Experiment and first principles calculations,
    L.Hemmingsen, R.Bauer, M.J.Bjerrum, K.Schwarz, P.Blaha, P.Andersen
    Inorg.Chem. 38, 2860 (1999)
  • Charge-density-wave mechanism in 2H-NbSe2: Photoemission results,
    Th.Straub, Th.Finteis, R.Claessen, P.Steiner, S.Huefner, P.Blaha, C.Oglesby and E.Bucher, Phys.Rev.Lett. 82, 4504 (1999)
  • Accurate density functional with correct formal properties: a step beyond the generalized gradient approximation,
    J.Perdew, S.Kurth, A.Zupan and P.Blaha
    Phys.Rev.Lett. 82, 2544 (1999)
  • Theory of orientation sensitive near-edge fine structure core-level spectroscopy,
    M.Nelhiebel, P.H.Louf, P.Schattschneider, P.Blaha, K. Schwarz and B.Jouffrey, Phys.Rev. B59, 12807 (1999)
  • Electronic structure of 3d-transition-metal oxides: onsite Coulomb repulsion versus covalency,
    R.Zimmermann, P.Steiner, R.Claessen, F.Reinert, S.Huefner, P.Blaha and P.Dufek, J.Phys:Condens.Matter 11, 1657 (1999)
  • Soft X-ray fluorescence spectra of photoluminescent layered polysilanes,
    K. Uehara, J. S. Tse, Chem. Phys. Letters 301, 474 (1999)
  • Blocking techniques in symmetric eigensolvers,
    W.N.Gansterer, D.F.Kvasnicka, K. Schwarz, Ch.Überhuber, Ninth SIAM Conference on Parallel Processing for Scientific Computing (CD-ROM) (B.Hendrickson, K.A.Yelik, C.H.Bischof, Eds), SIAM Press, Philadelphia (1999)
  • Full-potential linearized-augmented-plane-wave calculations for the 5d transition metals using the relativistic generalized gradient approximation,
    R.N.Schmid, E.Engel, R.M.Dreizler, P.Blaha, and K.Schwarz, Adv. Quatum Chem. 33, 209 (1999)
  • Structural properties of magnetic Heusler alloys,
    A.Ayuela, J.Enkovaara, K.Ullakko and R.M.Nieminen, J.Phys.:Condens.Matter 11, 2017 (1999)
  • Electronic structure of 3d-transition-metal oxides: on-site Coulomb repulsion versus covalency,
    R.Zimmermann, P.Steiner, R.Claessen, F.Reinert, S.Huefner, P.Blaha and P.Dufek, J.Phys.:Condens.Matter 11, 1657 (1999)
  • Structural properties and Raman modes of zinc blende InN epitaxial layers,
    A. Tabata, A.P. Lima, L.K. Teles, L.M.R. Scolfaro, J.R. Leite, B. Schöttker, T. Frey, D. Schikora, K. Lischka, App. Phys. Letters V74 3 1999
  • Electronic Characteristics of Quasi-2D Metallochloronitrides: NaxHfNCl (Tc)25K)
    R. Weht, A. Filippetti, and W. E. Pickett, High Temperature Superconductivity, January 1999, AIP Conference Proceedings 483
  • On the Coexistence in RuSr2GdCu2O8 of Superconductivity and Ferromagnetism
    R. Weht, A. B. Shick, and W. E. Pickett, High Temperature Superconductivity, January 1999, AIP Conference Proceedings 483

1998

  • Density functional calculation of the crystal field interaction in rare earth cuprates
    M. Divis, V. Nekvasil and J. Kuriplach, Physica C 301 (1998) 23.
  • Identification of bonding states of hydrogen on Ni(110)
    E. Boschung, Th. Pillo, J. Hayoz, L. Patthey, P. Aebi, and L. Schlapbach, Phys. Rev. B 58, R10210-R10213 (1998)
  • Extended Moment Formation and Second Neighbor Coupling in Li2CuO2
    R. Weht and W. E. Pickett
    Phys. Rev. Lett. 81(12), 2502 (1998)
  • Electron-energhy-loss function of LiTO3 and LiNbO3 by x-ray photoemission spectroscopy: Theory and experiment,
    Sh.Kohiki, M.Arai, H. Yoshikawa, S.Fukushima, Phys.Rev.B 57, 14572 (1998)
  • High-pressure bct-fcc phase transition in Ga,
    T. Kenichi, K.Kazuaki, A.Masao, Phys.Rev.B 58, 2482 (1998)
  • XAFS: A Unique Tool to Study the Intercalation Process,
    G. Ouvrard, S. Lemaux, Z. WU, P. Gressier, J. Luitz, Mol Cryst. Liq. Cryst 311 (1998)
  • Stability of native defects in cubic boron nitride,
    J.L.P. Castineira, J.R. Leite, L.M.R. Scolfaro, R. Enderlein, H.W. Leite Alves, J. L. A. Alves, Radiation Effects & defects in Solifs Vol 146 (1998)
  • Lattice dynamics of boron nitride,
    H.W. Leite Alves, J.L.A. Alves, J.L.P. Castineira, J.R. Leite, Mat.Sc. and Eng. B (1998)
  • d-to-s bonding in GaN ,
    P.Dudesek, L. Benco, C.Daul and K.Schwarz, Phys.Phys.: Condens. Matter 10, 7155 (1998)
  • First-principles prediction of voltages of lithiated oxides for lithium-ion batteries ,
    L. Benco, J-L.Barras, M.Atanasov, C.A.Daul and E.Deiss, Solid State Ionics 112, 255 (1998)
  • Electronic band structure in hexagonal close-packed Si polytypes ,
    C.Persson and E.Janzen, J.Phys.Cond.Matter 10, 10549 (1998)
  • Absolute band mapping by combined angle-dependent very-low-energy electron diffraction and photoemission: Application to Cu ,
    V.N.Strocov, R.Vlaessen, G.Nicolay, S.Hüfner, A.Kimura, A.Harasawa, S.Shin, A.Kakizaki, P.O.Nilsson, H.I.Starnberg and P.Blaha, Phys.Rev. Lett. 81, 4943 (1998)
  • Pressure-induced phase transitions in solid Si, SiO2 and Fe: Performance of local-spin-density and generalized-gradient-approximation density functionals ,
    A.Zupan, P.Blaha, K.Schwarz and J.P.Perdew, Phys.Rev. B 58, 11266 (1998)
  • Ab initio study of the martensitic bcc-hcp transformation in iron ,
    M.Ekmann, B.Sadigh, K.Einarsdotter, P.Blaha, Phys.Rev. B 58, 5296 (1998)
  • Measurement and Calculation of electric field gradients in Hg-Mercaptides.
    T.Soldner, W.Tröger, T.Butz, P.Blaha and K.Schwarz, Z.Naturforsch. 53a, 404 (1998)
  • Calculation of electric field gradients in isolated molecules using the FPLAPW-Code WIEN95.
    T.Soldner, W.Tröger, T.Butz, P.Blaha and K.Schwarz, Z.Naturforsch. 53a, 411 (1998)
  • Nuclear quadrupole interaction at 187W(beta)187Re in tungsten compounds
    P.Schimdt,T.Soldner, W.Tröger, X.Ni, T.Butz, and P.Blaha, Z.Naturforsch. 53a, 323 (1998)
  • LAPW vs. LMTO full-potential simulations and anharmonic dynamics of KNbO3.
    A.V.Postnikov and G.Borstel, in "First-principles calculations for ferroelectrics", (Ed. R.E.Cohen) AIP Conf.Proceed. 436, 217 (1998)
  • Nonlinear magneto-optics of Fe monolayers from first principles: Structural dependence and spin-orbit coupling strength.
    J.P.Dewitz, J.Chen, W.Hübner, Phys. Rev. B 57, 14690 (1998)
  • First-principles study of the magnetic and the electronic properties of Fem/Aun multilayers
    J.-T. Wang, Z.-Q. Li, Q. Sun, Y. Kawazoe, J. of Magnetism and Magnetic Materials 183(1998), 42-48
  • One-Dimensional Delocalized Adsorbate Bloch States on a Semiconductor Surface: C2H4/Si(001)-(2x1)
    W. Widdra, A. Fink, S. Gokhale, P. Trischberger, D. Menzel, U. Birkenheuer, U. Gutdeutsch und N. Rösch, Phys. Rev. Lett. 80 (1998) 4269-4272
  • Density Functional Investigation of the Geometric and Electronic Structure of Ethylene Adsorbed on Si(001)
    U. Birkenheuer, U. Gutdeutsch, N. Rösch, A. Fink, S. Gokhale, D. Menzel, P. Trischberger und W. Widdra, J. Chem. Phys. 108 (1998) 9868-9876
  • Electric-field-gradient calculations using the projector augmented wave method.
    H.M.Petrilli, P.E.Blöchl, P.Blaha, K.Schwarz, Phys. Rev. B 57, 14690 (1998)
  • Experimental and theoretical investigations of EELS near-edge fine structure in TiAl with and without ternary addition of V, Cr, or Mn
    K. Lie, R. Holmestad, K. Marthinsen, R. Høier, Phys. Rev. B 57, 1585 (1998)
  • Electronic band structures of the scheelite materials CaMoO4, CaWO4, PbMoO4, and PbWO4,
    Y.Zhang, N. A. W. Holzwarth, Phys. Rev. 57, 12738 (1998)
  • Orthogonal polynomial projectors for the projector augments wave method of electronic structure calculations,
    N. A. W. Holzwarth, G. E. Matthews, A. R. Tackett, and R. B. Dunning, Phys. Rev. 57, 11827 (1998)

1997

  • Electrons and phonons in the new 10K superconductors CaTaN2,
    H. Smolinski, W.Weber, Z.Phys. B 104, 741 (1997)
  • Investigation of A1g phonons in YBa2Cu3O7 by means of linearized-augmented-plane-wave atomic-force calculations,
    R. Kouba, C.Ambrosch-Draxl, Phys.Rev. B 56, 14 766 (1997)
  • First-principles band-structure calculations as a tool for the quantitative interpretation of Raman spectra of high temperature superconductors,
    C.Ambrosch-Draxl, R.Kouba, P.Knoll, Z. Phys. B 104, 687 (1997)
  • Geometry effects on the electronic properties of YBa2Cu3O7,
    B. Zangger, C.Ambrosch-Draxl, Z. Phys. B 104, 779 (1997)
  • Volume dependence of the A1g phonons in YBa2Cu3O7,
    R. Kouba, C.Ambrosch-Draxl, Z. Phys. B 104, 777 (1997)
  • Relativistic band structure calculation of cubic and hexagonal SiC polytypes ,
    C.Persson, U.Lindefelt, J.Appl.Phys. 82, 5496 (1997)
  • TDPAC study of the Hf-doped LaNi5-hydrogen system,
    I. Yaar, Z.Gavra, D.Cohen, Y.Levitin, J.Feuerlicht, M.H.Mintz, Z.Berant, J.Alloys Comp.260, 1 (1997)
  • Average voltage, energy density, and specific energy of Lithium-ion batteries ,
    E.Deiss, A.Wokaun, J.-L.Barras, C.Daul, P.Dufek, J. Electrochem. Soc. 144, 3877 (1997)
  • Electronic structure calculations of hexaborides and boron carbide ,
    H.Ripplinger, K,Schwarz, P.Blaha, J.Solid St.Chem. 133, 51 (1997)
  • Charge density of MgO: Implications of precise new measurements for theory ,
    J.M.Zuo, M.O'Keeffe, P.Rez, J.C.H.Spence, Phys.Rev.Letters 78, 4777 (1997)
  • The theoretical charge density of silicon: experimental testing of exchange and correlation potentials,
    J.M.Zuo, P.Blaha, K.Schwarz, J.Phys.Cond.Matter 9, 7541 (1997)
  • The occupied and unoccupied electronic band structure of WSe2,
    Th.Finteis, M.Hengsberger, Th.Straub, K.Tauth, R.Claessen, P.Auer, P.Steiner, S.Huefner, P.Blaha, M.Voegt, M.Lux-Steiner and E.Bucher: Phys.Rev.B 55, 10400 (1997)
  • Resonant flurescence emission from the Ge and Cu valence band
    A. Kaprolat, W.Schülke: Appl.Phys. A 65, 169 (1997)
  • First-principles calculation of the structural and magnetic properties of Fe/Au and Cr/Au monatomic multilayers
    J-T. Wang, Z-Q. Li, Y.Kawazoe: J.Phys.Cond.Matter 9, 4549 (1997)
  • Calculations of hyperfine parameters in tin compounds
    A.Svane, N.E.Christensen, C.O.Rodriduez, and M.Methfessel: Phys.Rev. B 55, 12572 (1997)
  • Electronic structure of La0.5Ca0.5MnO3 ,
    P.K. de Boer, H. van Leuken, R.A. de Groot, T.Rojo, and G.E.Barberis: Solid State Commun. 8, 621 (1997)
  • Comparison of the projector-augmented-wave, pseudopotential, and linearized-augmented-plane-wave formalisms for density-functional calculations of solids,
    N.A.W.Holzwarth, G.E.Matthews, R.B.Dunning, A.R.Tackett, and Y.Zeng: Phys.Rev. B 55, 2005 (1997)
  • Electronic structure of cubic SrHfO3: Ferroelectric stability and detailed comparison with SrTiO3 ,
    G.Fabricius, E.L.Peltzer y Blanca and C.O.Rodriduez, A.P.Ayala, P.de la Presa, and A.Lopez Garcia: Phys.Rev. B 55, 164 (1997)

1996

  • First-principles calculation of crystal field in dioxides
    M. Divis and J. Kuriplach, Acta Physica Slovaca 46 (1996) 95.
  • First principles calculations of the equation-of-state, stability, and polar optic modes of CaSiO3 perovskite,
    A.V.G.Chizmeshya, G.H.Wolf and P.F.McMillan: Geophysical Reserch Letters, Vol.23, No.20, p2725-2728 (1996)
  • Description of an LAPW DF program (WIEN95),
    K.Schwarz and P.Blaha: Lecture Notes in Chemistry 67, 139 (1996)
  • Calculated crystal field parameters in RCo5 and RNi5 systems,
    P.Novak: phys.stat sol (b) 198, 729 (1996)
  • Detailed band structure for 3C-, 2H-, 4H-, 6H-SiC, and Si around the fundamental band gap,
    C.Persson and U.Lindefelt: Phys.Rev. B 54, 10257 (1996)
  • Electronic structure and chemical-bonding mechanism of Cu3N, Cu3NPd, and related Cu(I) compounds,
    U.Hahn and W.Weber: Phys.Rev. B 53, 12684 (1996)
  • Ab initio calculation of electric-field gradient tensors of forsterite,
    B.Winkler, P.Blaha and K.Schwarz: American Mineralogist 81, 545 (1996)
  • Electronic topological transition in zinc metal at high external pressure,
    M.Steiner, W.Potzle, H.Karzel, W.Schiessl, M.Köfferlein, G.M.Kalvius, and P.Blaha, J.Phys.Cond.Matter 8, 3581 (1996)
  • Electric field gradient calculations of various borides,
    K.Schwarz, H.Ripplinger, and P.Blaha: Z.Naturforsch. 51a, 527 (1996)
  • Eletronic structure of 6H-SiC(0001),
    L.I.Johansson, F.Owman, P.Martensson, C.Persson, and U.Lindefelt: Phys.Rev.B. 53, 13803 (1996)
  • Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN,
    B.Kohler, S.Wilke, M.Scheffler, R.Kouba, and C.Ambrosch-Draxl: Comp.Phys.Commun. 94, 31 (1996)
  • The fcc-bcc structural transition: I. A band theoretical study for Li, K, Rb, Ca,Sr and the transition metals Ti and V,
    V.L.Sliwko, P.Mohn, K.Schwarz, and P.Blaha: J.Phys.Cond.Matter 8, 799 (1996)
  • The fcc-bcc structural transition: II. A mean field model for finite temperature effects,
    P.Mohn, K.Schwarz, and P.Blaha: J.Phys.Cond.Matter 8, 817 (1996)
  • Mechanism of poisoning the catalytic activity of Pd(100) by a sulfur adlayer,
    S.Wilke and M.Scheffler: Phys.Rev.B 53, 4926 (1996)
  • Scaettering of rare-gas atoms at a metal surface: Evidence of anticorrugation of the helium-atom potential energy surface and the surface electron density,
    M.Petersen, S.Wilke, P.Rugerone, B.Kohler, and M.Scheffler: Phys.Rev.Lett. 76, 995 (1996)
  • Calculation of electric hyperfine interaction parameters in solids,
    B.Blaha, P.Dufek, K.Schwarz, and H.Haas, Hyperfine Int.97/98, 3 (1996)
  • Lattice dynamics and hyperfine interaction in ZnO and ZnSe at high external pressures,
    H.Karzel, W.Potzel, M.Köfferlein, W.Schiessl, M.Steiner, U.Hiller, G.M.Kalvius, D.W.Mitchell, P.T.Das, B.Blaha, K.Schwarz, and M.P.Pasternak, Phys.Rev.B 53, 11 425 (1996)

1995

  • Determination of the Nuclear Quadrupole Moment of 57Fe
    P.Dufek, P.Blaha, K.Schwarz, Phys. Rev. Lett. 75, 3545 (1995)
  • Ab-initio calculations of crystal field in MAl2 (M = La, Y, Sc) Laves phases
    M. Divis, J. Kuriplach and P. Novak, Journal of Magnetism and Magnetic Materials 140-144 (1995) 1117.
  • Crystal field in rare earth intermetallics with CsCl structure
    M. Divis and J. Kuriplach, Physica B 205 (1995) 353.
  • Electronically driven soft modes in Zinc metal,
    W.Potzel, M.Steiner, H. Karzel, W.Schiessl, M.Köfferlein, G.M. Kalvius, and P.Blaha: Phys. Rev. Lett. 74, 1139 (1995)
  • First principles studies of structural and optical properties of poly (para phenylen),
    C.Ambrosch-Draxl, J.A.Majewski, P.Vogel, G.Leising, R.Abt, and K.D.Aichholzer: Phys.Rev.B 51, 9668 (1995)
  • Electric field gradients, isomer shifts and hyperfine fields from band structure calculations in NiI2,
    P.Blaha , P.Dufek, and K.Schwarz: Hyperf.Inter. 95, 257-263 (1995)
  • Theoretical investigation of the pressure induced metallization and the collapse of the antiferromagnetic states in NiI2,
    P.Dufek, P.Blaha, and K.Schwarz: Phys.Rev.B 51, 4122-4127 (1995)
  • Band splittings in AF transition metal compounds using the generalized gradient approximation,
    P.Blaha, P.Dufek, V.Sliwko, and K.Schwarz: J.Magn.Magn.Mat. 140-144, 173-174 (1995)
  • Calculations for martensitic phase transformations by quantum mechanics and thermodynamics,
    K.Schwarz, P.Mohn, V.L.Sliwko, and P.Blaha: J.Physique, 5 suppl., C2-47 -52 (1995)


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