A.o. Prof. Peter Blaha
Institute for Materials Chemistry, Technische Universität Wien
Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
Tel: +43 1 58801 165300 Fax: +43 1 58801 165982
pblaha@theochem.tuwien.ac.at
www.imc.tuwien.ac.at/staff/tc_group_e.php
Office: Hochhaus 1.Stock; BA 01-162
Research projects
- WIEN2k (An APW+lo program package for DFT calculations of solids) » Details
- SFB F-41, "ViCoM": Electronic Structure of Solids, Surfaces and Nanostructures » Details
- FWF Doctoral School "Solids4Fun": Building Solids for Function » Details
Highlights:
-
Reproducibility in density functional theory calculations of solids",
Science, 351, aad3000 (2016)
-
Subsurface cation vacancy stabilization of the magnetite (001) surface",
Science, 346, 1215 - 1218 (2014)
- Room-temperature spin-spiral multiferroicity in high-pressure cupric oxide", Nature Communications, 4, 2511 (2013)
- Carbon monoxide-induced adatom sintering in a Pd-Fe3O4 model catalyst, Nature Materials, 12, 724 (2013)
- Oxide Heterostructures for Efficient Solar Cells, Physical Review Letters, 110, 078701 (2013)
- Origin of NMR shielding in fluorides, Physical Review B 85, 245117 (2012)
- Spin-State Crossover and Hyperfine Interactions of Ferric Iron in MgSiO3 Perovskite , Physical Review Letters 106, 118501 (2011)
- Understanding the L2,3 x-ray absorption spectra of early 3d transition elements , Physical Review B 82, 205105 (2010)
- Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential , Physical Review Letters 102, 226401 (2009)
- Surface Trapping of Atoms and Molecules with Dipole Rings , Science 319, 1824 (2008)
- Single-Layer Model of the Hexagonal Boron Nitride nanomesh on the Rh(111) surface , Physical Review Letters 98, 106802 (2007)