Institute of Materials Chemistry
Computational Materials Science - Home of Wien2k
Research:
- WIEN2k (APW+lo program package)
- SFB F-41, "ViCoM": Electronic Structure of Solids, Surfaces and Nanostructures (Exchange and correlation in solids)
- FWF Doctoral School "Solids4Fun": Building Solids for Function
- TU-Wien Doctoral College: "TU-D": Unravelling advanced 2D materials
- The Nanomesh Project
- Magnetism in Solids and Compounds
Prof. Dr. Peter Conferences
Publications
Highlights:
- WIEN2k: An APW+lo program for calculating the properties of solids, Journal of Chemical Physics, 152, 074101 (2020)
- Partially Dissociated Water Dimers at the Water−Hematite Interface, ACS Energy Letters, 4 (2019), 390 - 396
- 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)
- The interface between silicon and a high-k oxide, Nature 427, 53 (2004)
All Publications:
- 2021, 2020, 2019, 2018, 2017, 2016, 2015, 2014, 2013, 2012, 2011, 2010, 2009, 2008, 2007, 2006, 2005, 2004, 2003, 2002