Homepage of WIEN2k, opens an external URL in a new window

• An APW+lo program for calculating the properties of solids

Previous Research projects

• 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

Group members

• Prof. Dr. Peter Blaha
• Prof. i.R. Dr. Karlheinz Schwarz
• Dr. Fabien Tran
• MSc. Kamal Belbase
• MSc. Leila Kalantari
• MSc. Jan Doumont

Conferences

35^th Workshop on Novel Materials and Superconductors: Schladming 2020, opens an external URL in a new window
27^th WIEN2k workshop + "Blaha Symposium" (40 years of WIEN2k), opens an external URL in a new window  at TU Wien
Previous Conferences, opens an external URL in a new window

Publications

Highlights

• Implementation of self-consistent MGGA functionals in augmented plane wave based methods, Phys. Rev. B 105, 195138 (2022)
• 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, opens an external URL in a new window

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Presentations

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