Publications
2003
- C. Först, C. Ashman, P. Blöchl:
"Struktur, insbesondere Halbleiterstruktur, sowie Verfahren zur Herstellung einer Struktur";
Patent: Deutschland,
No. 103 03 875.2;
submitted: 01-30-2003.
- K. Schwarz:
"Electrons";
in: "International Tables for Crystallography, Volume D, Physical Properties of Crystals",
A. Authier (ed.);
Kluwer Academic Publishers,
2003, (invited),
294
- 313.
- P. Blöchl, C. Först, J. Schimpl:
"The Projector Augmented Wave Method: Ab-initio Molecular Dynamics with full Wave Functions";
Bulletin of Materials Science,
26
(2003),
33
- 41.
- C. Först, P. Blöchl, K. Schwarz:
"Heteroepitaxial Growth of High-K Gate Oxides on Silicon: Insights from First-Principles Calculations on Zr on Si(001)";
Computational Materials Science,
27
(2003),
70
- 74.
- G. Grad, P. Blaha, K. Schwarz, W. Auwarter, T. Greber:
"Density functional theory investigation of the geometric and spintronic structure of h-BN/Ni(111) in view of photoemission and STM experiments";
Physical Review B,
68
(2003),
085404
- 085411.
- R. Laskowski, P. Blaha, K. Schwarz:
"Charge distribution and chemical bonding in Cu2O";
Physical Review B,
67
(2003),
075102
- 075110.
- T. Lippmann, P. Blaha, N. Andersen, H. Poulsen, T. Wolf, J. Schneider, K. Schwarz:
"Charge-density analysis of YBa2Cu3O6.98. Comparison of theoretical and experimental results";
Acta Crystallographica Section A,
59
(2003),
437
- 451.
- G.K.H. Madsen, P. Blaha:
"Collapse of the antiferromagnetic ground state in the alkali-metal electrosodalites";
Physical Review B,
67
(2003),
085107
- 085112.
- G.K.H. Madsen, K. Schwarz, P. Blaha, D.J. Singh:
"Electronic structure and transport in type-I and type-VIII clathrates containing strontium, barium, and europium";
Physical Review B,
68
(2003),
125212
- 125217.
- J.M. Perez-Mato, M. Aroyo, C. Capillas, P. Blaha, K. Schwarz:
"Comment on "Orthorhombic Intermediate State in the Zinc Blende to Rocksalt Transformation Path of SiC at High Pressure";
Physical Review Letters,
90
(2003),
4;
049603.
- A. Riss, P. Blaha, K. Schwarz, J. Zemann:
"Theoretical explanation of the octahedral distortion in FeF2 and MgF2";
Zeitschrift f. Kristallographie,
218
(2003),
585
- 589.
- K. Schwarz:
"DFT calculations of solids with LAPW and WIEN2k";
Journal of Solid State Chemistry,
176
(2003),
319.
- K. Schwarz, P. Blaha:
"Solid state calculations using WIEN2k";
Computational Materials Science,
28
(2003),
259
- 273.
- M. Sing, U. Schwingenschlögl, R. Claessen, P. Blaha, J. Carmelo, L. Martelo, M. Dressel, C.S. Jacobsen:
"Electronic structure of the quasi-one-dimensional organic conductor TTF-TCNQ";
Physical Review B,
68
(2003),
125111
- 125121.
- V.N. Strocov, R. Claessen, P. Blaha:
"Origin of photoemission final-state effects in Bi2Sr2CaCu2O8 by very-low-energy electron diffraction";
Physical Review B,
68
(2003),
144509
- 144513.
2002
-
On the existence of non-nuclear maxima in simple metals
G.K.H. Madsen, P. Blaha, K. Schwarz,
Journal of Chemical Physics,
117
,
17;
8030
- 8035 (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, P.O. Nilsson,
Physical Review B,
66
,
195104
- 195112 (2002).
-
Optimizing local performance in HPF
H.J. Ehold, W.N. Gansterer, D.F. Kvasnicka, C.W. Ueberhuber,
Parallel Computing,
28
,
415
- 423 (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)
- Self-energy effects in the unoccupied electronic structure of Cu
,
V.N.Strocov, P.O.Nilsson, R.Claessen, F.Aryasetiawan, P.Blaha, J.M.Themlin,
G.Nicolay and S.Hüfner,
Surface Review and Letters 9, 1281 (2002)
- Three-dimensional band mapping by combined very-low-energy electron
diffraction and photoemission
,
V.N.Strocov, R.Claessen, H.I.Starnberg, P.O.Nilsson, G.Nicolay, S.Hüfner,
P.Blaha, A.Kimura, A.Harasawa, S.Shin, A.Kakizaki,
Surface Review and Letters 9, 1275 (2002)
- The fermi surface in a magnetic metal-insulator interface
,
T.Greber, W.Auwarter, M.Hoesch, G.Grad, P.Blaha, J.Osterwalder,
Surface Review and Letters 9, 1243 (2002)
- Peierls fluctuations in the electronic system of a quasi-one-dimensional solid
,
J.Schäfer, T.Claessen, E.Rotenberg, S.D.Kevan, P.Blaha, R.E.Thorne
Surface Review and Letters 9, 1029 (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 (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)
- 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)
- 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)
- 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)
- First-principles study of the ferroelastic phase transition in CaCl2
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)
- 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)
- Itinerant metamagnetism amd possible spin transition in
LaCoO3 by temperature/hole doping
P.Ravindran, H.Fjellvag, A.Kjekshus, P.Blaha, K.Schwarz, J.Luitz,
J.Appl.Phys. 91, 291 (2002)
2001
- WIEN2k: An Augmented Plane Wave plus Local Orbitals Program for Calculating Crystal Properties
P.Blaha, K.Schwarz, G.Madsen, D.Kvasnicka and J.Luitz, TU Wien, 2001 (ISBN 3-9501031-1-2)
- Efficient linearization of the augmented plane-wave method
G.Madsen, P.Blaha, K.Schwarz, E.Sjöstedt,and L.Nordström, Phys.Rev. B64, 195134 (2001)
- 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)
- 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)
- 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)
- 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)
- 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)
- Three-dimensional band mapping by angle-dependent very-low-energy electron diffraction and photoemission: Methodology and application to Cu
,
V.N.Strocov, R.Claessen, 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)
- Electric structure of mixed valence (YM)2BaNiO5
P.Novak, F.Boucher, P.Gressier, P.Blaha and K.Schwarz, Phys.Rev. B63, 235114
(2001)
- A Mössbauer study of new phases of Th4Fe13Sn5
and Th4Fe0.22Sn2
G.Principi, T.Spartaru, A.Maddalena, A.Palenzona, P.Manfrinetti, P.Blaha, K.Schwarz,
V.Kuncser, and G.Filoti, J.Alloys and Compounds 317-319, 567 (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, Kluwer (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)
- Proton motion and proton transfer in the formamidine-formic acid complex: An
ab initio Projector Aumented Wave molecular dynamics study
A.Simperler, W.Mikenda, K.Schwarz, Chem.Eur.J. 8, 1606 (2001)
- 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)
- Electronic structure of the quasi-one-dimensional organic conductor TTF-TCNQ
M.Sing, R.Claessen, T.Finteis, S.Hao, S.Hufner and P.Blaha, J.Elec.Spectr.Rel.Phenom 114-116, 717 (2001)
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)
- 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)
- The 3D unoccupied band structure of graphite by very-low-energy electron diffraction
V.N.Strocov, P.Blaha, H.I.Starnberg, R.Claessen, J.M.Debever and J.M.Themlin,
Appl.Surf.Sci. 162, 508 (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)
- 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)
- 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)
- 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)
- Three-dimensional unoccupied band structure of graphite: Very-low-energy electron diffraction and band calculations,
V.N.Strocov, P.Blaha, H.Starnberg, M.Rohlfing, R.Claessen, J.Debever and J.Themlin:
Phys.Rev.B 61, 4994 (2000)
- Investigation of the negative thermal expansion of
ZrW2O8,
N.Ulbrich, W.Tröger, T.Butz, P.Blaha:
Z.Naturforsch. 55A, 301 (2000)
- 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)
- Band theory: From concept to the LAPW method,
K.Schwarz:
NATO Science Series C 546, Metal-Ligand Interactions in Chemistry,
Physics and Biology
N.Russo and D.R.Salahub (Eds.), Kluwer Ac.Publ. Dortrecht (2000),
pp 227
1999
- Electronic structure of heavy fermion behavior in
LiV2O4,
D.Singh, P.Blaha, K.Schwarz and I.I.Mazin:
Phys.Rev.B 60, 16259 (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)
- 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)
- 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)
- 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)
- 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)
- Electronic structure of 1T-TiS2,
S.Sharma, T.Nautiyal, G.S.Singh, S.Auluck, P.Blaha, C.Ambrosch-Draxl:
Phys.Rev.B 59, 14833 (1999)
- Electric field gradient and atomic position for Se in MoSe2,
H.Haas, D.Forkel-Wirth, P.Blaha:
Hyperfine Int. 121, 423 (1999)
- Study of the static quadrupole moment of the k=35/2 isomer W-179,
K.Vyvey, G.Neyens, D.L.Balabanski, S.Ternier, N.Coulier, S.Teughels,
G.Georgiev, R.Wyckmans, R.Coussement, M.Mineva, P.M.Walker, A.P.Byrne, G.D.Dracoulis,
P.Blaha:
J.Phys.G: Nucl.Part.Phys. 25, 767 (1999)
- Evidence for electron density features that accompany the nobel gas
solidification,
R.Boese, D.Bläser, O.Heinemann, Y.Abramow, V.Tsirelson, B.Blaha, K.Schwarz,
J. Phys. Chem. A 103, 6209 (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)
- 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)
- 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)
- 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)
- First principles molecular dynamics study of small molecules in
zeolites,
K. Schwarz, E. Nusterer, P. E. Blöchl,
Catalysis Today 50, 501 (1999)
- Blocking techniques in numerical software, parallel computation,
W.N.Gansterer, D.F.Kvasnicka, Ch.Überhuber,
4th International ACPC Conference,
(P.Zinterhof, M.Vajtersic, A.Uhl, Eds.), Springer-Verlag, Heidelberg Berlin,
Lecture Notes in Computer Science 1557, 127 (1999)
- HPF and numerical libraries, Parallel Computing,
H.J.Ehold, W.N.Gansterer, D.F.Kvasnicka, Ch.Überhuber,
4th International ACPC Conference,
(P.Zinterhof, M.Vajtersic, A.Uhl, Eds.), Springer-Verlag, Heidelberg Berlin,
Lecture Notes in Computer Science 1557, 140 (1999)
- WIEN97, A Full Potential Linearized Augmented Plane Wave
Package for Calculating Crystal Properties,
P.Blaha, K.Schwarz and J.Luitz
(Karlheinz Schwarz, Techn. Univ. Wien, Vienna 1997).ISBN 3-9501031-0-4
- Holographic recording by excitation of metastable electronic states in
Na2[Fe(CN)5NO].2H2O: A new photorefractive
effect,
M. Imlau, S. Haussühl, Th. Woike, R. Schieder, V. Angelov,
R. A. Rupp, K. Schwarz, Appl.Phys. B 68, 877 (1999)
- Theoretical foundations of structure simulations,
K. Schwarz, Nova Acta Leopoldina NF 79, Nr. 310, 13-24 (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)
- Elektrische Feldgradienten im Grund- und elektronisch angeregten
Zustand des Na2[Fe(CN)5NO].2H2O,
Th. Woike, M. Imlau, V. Angelov, J. Schefer, B. Delley, M. Fechtelkord,
U.Haberlen, K. Schwarz, P. Blaha, Z. Kristallogr. Suppl. 16, 187 (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)
1998
- Magnetic order and defect structure of FexAl1-x
alloys around x=0.5: An experimental and theoretical study,
J.Bogner, W.Steiner, M.Reissner, P.Mohn, P.Blaha, K.Schwarz, R.Krachler,
H.Ipser, B.Sepiol,
Phys. Rev. B 58, 14922 (1998)
- d-to-s bonding in GaN,
P.Dudesek, L.Benco, C.Daul, K.Schwarz,
J.Phys.: Condens.Matter 10, 7155 (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.Schmidt,T.Soldner, W.Tröger, X.Ni, T.Butz, and P.Blaha,
Z.Naturforsch. 53a, 323 (1998)
- Proton transfer in malonaldehyde: An ab initio Projector Augmented
Wave molecular dynamics study,
K.Wolf, W.Mikenda, E.Nusterer, K.Schwarz, and C.Ulbricht,
Chem. Eur.J. 4, 1418 (1998)
- Reduced magnetic moments in UNiSi,
K.Prokes, M.Divis, P.Mohn, K.Schwarz, V.Sechovsky, P.Svoboda,
M.Richter, K.H.J.Buschow, E.Brück, F.R.deBoer,
J.of Alloys and Compounds 269, 43 (1998)
- Proton motion in malonaldehyde - an ab initio molecular dynamics
study,
K.Wolf, W.Mikenda, E.Nusterer, K.Schwarz,
J.Mol. Struct. 448, 201 (1998)
- 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)
1997
- Cr-CO photodissociation in Cr(CO)6: Reassessment of the
role of ligand-field excited states in phtotchemical dissociation of
metal-ligand bonds ,
C.Pollak, A.Rosa, E.J.Baerends, J.Am.Chem.Soc. 119, 7324
(1997)
- Electronic structure calculations of hexaborides and boron carbide
,
H.Ripplinger, K,Schwarz, P.Blaha, J.Solid St.Chem. 133, 51
(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)
- 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)
- Spin-glass precursors in bcc Manganese
,
P.Mohn, K.Schwarz, M.Uhl, J.Kübler, Solid St.Commun. 102, 729
(1997)
- Ab initio molecular dynamics to study catalysis
,
K.Schwarz, E.Nusterer, P.Margl, P.E.Blöchl:
Int.J.Quantum Chem. 61, 369 (1997)
1996
- Description of an LAPW DF program (WIEN95)
,
K.Schwarz and P.Blaha:
Lecture Notes in Chemistry, 67, 139 (1996)
- (Fe,Mn)Si: transition from a magnetic to a nonmagnetic state
and from metallic to semiconducting behaviour
,
R.Spolenak, E.Bauer, H.Müller, H.Kirchmayr, P.Blaha, P.Mohn and K.Schwarz:
J.Magn.Magn.Mat.157/158, 715 (1996)
- Quasi two-dimensional magnetism in MnGaGe
,
P.Mohn and K.Schwarz:
J.Magn.Magn.Mat.157/158, 721 (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)
- "Interaction of water and methanol with a zeolite at high coverages",
E.Nusterer, P.E.Blöchl, K.Schwarz, Chem.Phys.Lett. 253, 448 (1996)
- Ab initio molecular dynamics with the projector augmented wave method
,
P.E.Blöchl, P.Margl, K.Schwarz:
in "Chemical Applications of Density-Functional Theory",
B.B.Laird, R.B.Ross, and T.Ziegler, eds. (Washington DC, 1996)
American Chemical Society Symposium Series 628, 54 (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)
- "Ab-initio molecular dynamics study of diffusion and defects in solid Li3N",
J. Sarnthein, K.Schwarz, P.E.Blöchl, Phys. Rev. 53, 9084 (1996)
- "Interaction of a Zeolite Acidic Site with Methanol",
E.Nusterer, P.E.Blöchl, K.Schwarz, Angew. Chem. Int. Ed., 108, 187 (1996), Int.Ed.Engl. 35, 175 (1996)
- Mössbauer investigations on the anti-perovskites NiFe3N and PtFe3N,
J.Bogner, P.Mohn, M.Reissner, W.Steiner, K.Schwarz, S.Matar, and G.Demazeau, Nuovo Cimento 50, 239 (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, P.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)
- "Structural and Electronic Properties
of Liquid and Amorphous SiO2:
an Ab Initio Molecular Dynamics Study",
J.Sarnthein, A.Pasquarello, and R.Car, Phys. Rev. Lett.74, 4682 (1995)
-
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)
-
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)
- A model of vitreous SiO2 generated by an ab initio molecular dynamics quench from the melt,
J.Sarnthein, A.Pasquarello, and R.Car, Phys. Rev. B.52, 12690 (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)
-
Dynamics of beryllocene,
P.Margl, K.Schwarz, and P.Blöchl:
J.Chem.Phys. 103, 683 (1995)
-
Finite-temperature characterization of organometallic systems from frist-principles molecular dynamics simulations,
P.Margl, K.Schwarz and P.Blöchl:
AIP Conf.Proc.330, Computational chemistry (Nancy, France, May 1994), Eds. F.Bernardi and J-L.Rivail, p221 (1995)
-
High field Mössbauer spectrscopy on Mn-substituted Fe3N,
J.Bogner, A.Pösinger, M.Reissner, W.Steiner, P.Mohn, K.Schwarz, S.Matar, and G.Demazeau:
J.Magn.Magn.Mat. 140-144, 117-118 (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)
-
Magnetism in the Heusler alloys: Co2TiSn and Co2TiAl,
P.Mohn, P.Blaha, and K.Schwarz:
J.Magn.Magn.Mat. 140-144, 183-184 (1995)
-
First-principles description of magnetovolume instabilities in intermetallic compounds,
E.Hoffmann, P.Entel, K.Schwarz, and P.Mohn:
J.Magn.Magn.Mat. 140-144, 237-238 (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)
-
Thermodynamic analysis of Fe72Pt Invar,
B.Rellinghaus, J.Kästner, T.Schneider, E.F.Wassemann, P.Mohn:
Phys.Rev. B 51, 2983 (1995)
-
Electronic structure and magnetovolume instabilities of the hexagonal Laves phase compound Fe2Ti,
E.Hoffmann, P.Entel, E.Wassermann, K.Schwarz, and P.Mohn:
J.Physique, 5 suppl., C2-117 -122 (1995)
1994
-
Generalized-gradient-approximation description of band splittings in transition-metal oxides and fluorides,
P.Dufek, P.Blaha, V.Sliwko, and K.Schwarz:
Phys.Rev.B 49, 10170-5 (1994)
-
Electronic structure of PrBa2Cu3O7 from LAPW band structure calculations,
C.Ambrosch-Draxl, P.Blaha, and K.Schwarz:
J.Phys.Cond.Matter 6, 2347-2356 (1994)
-
Finite temperature characterization of ferrocen from first-principles molecular dynamics simulations,
P.Margl, K.Schwarz and P.Blöchl
J.Chem.Phys.100(11), 8194-8203 (1994)
-
Aktivitäten auf dem Gebiet der Supraleitung in Österreich von 1975 bis 1993 ,
E.Filunger und K.Schwarz:
e&i (Elektrotechnik und Informationstechnik) 111, 352-357 (1994)
-
Hydrogen bonding in potassium fluoride dihydrate: A crystallographic, spectroscopic, and theoretical study,
A.Preisinger, M.Zottl, K.Mereiter, W.Mikenda, S.Steinböck, P.Dufek, K.Schwarz, and P.Blaha:
Inorg.Chem. 33, 4774-4780 (1994)
-
The electronic and magnetic structure of alpha- and beta-manganese,
V.Sliwko, P.Mohn, and K.Schwarz
J.Phys.Cond.Matter 6, 6557-6564 (1994)
-
Phase transition in SrTiO3 : An LAPW calculation,
P.Blaha and K.Schwarz:
Z.Kristallogr. Suppl.8, 542 (1994)
-
Fluxonality dynamics of beryllocene,
P.Margl, K.Schwarz, and P.Blöchl:
J.Am.Chem.Soc. 116, 11177-11178 (1994)
-
Applications of Engel and Vosko's generalized gradient approximation in solids,
P.Dufek, P.Blaha, and K.Schwarz:
Phys Rev.B 50, 7279-7283 (1994)
-
High field Mössbauer investigations of FexN (x = 3, 4),
A.Pösinger, J.Bogner, W.Steiner, P.Mohn, K.Schwarz, S,Matar, G.Demazeau, G.Gritzner, and K.Bernhard:
Hyperf.Inter. 94, 2093-2097 (1994)
-
Quantum mechanical calculations based on density functional theory,
K.Schwarz:
Phase transitions 52, 109-122 (1994)