The electronic structure and optical response of rutile, anatase and brookite TiO2 M Landmann, E Rauls, WG Schmidt
Journal of physics: condensed matter 24 (19), 195503, 2012
1055 2012 Fingerprints of order and disorder in the electronic and optical properties of crystalline and amorphous TiO M Landmann, T Köhler, S Köppen, E Rauls, T Frauenheim, WG Schmidt
Physical Review B 86 (6), 064201, 2012
91 2012 Band offsets in cubic GaN/AlN superlattices C Mietze, M Landmann, E Rauls, H Machhadani, S Sakr, M Tchernycheva, ...
Physical Review B 83 (19), 195301, 2011
75 2011 GaN -plane: Atomic structure, surface bands, and optical response M Landmann, E Rauls, WG Schmidt, MD Neumann, E Speiser, N Esser
Physical Review B 91 (3), 035302, 2015
64 2015 Transition energies and direct-indirect band gap crossing in zinc-blende Al Ga N M Landmann, E Rauls, WG Schmidt, M Röppischer, C Cobet, N Esser, ...
Physical Review B 87 (19), 195210, 2013
53 2013 Identification of the Nitrogen Split Interstitial in GaN HJ Von Bardeleben, JL Cantin, U Gerstmann, A Scholle, ...
Physical review letters 109 (20), 206402, 2012
51 2012 First-principles calculations of clean Au (110) surfaces and chemisorption of atomic oxygen M Landmann, E Rauls, WG Schmidt
Physical Review B 79 (4), 045412, 2009
39 2009 Computational approach for structure design and prediction of optical properties in amorphous TiO2 thin-film coatings T Köhler, M Turowski, H Ehlers, M Landmann, D Ristau, T Frauenheim
Journal of Physics D: Applied Physics 46 (32), 325302, 2013
35 2013 Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory F Schmidt, M Landmann, E Rauls, N Argiolas, S Sanna, WG Schmidt, ...
Advances in Materials Science and Engineering 2017, 2017
27 2017 Understanding band alignments in semiconductor heterostructures: composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blende Al x Ga 1 … M Landmann, E Rauls, WG Schmidt
Physical Review B 95 (15), 155310, 2017
24 2017 Chainlike Au−O Structures on Au(110)-(1 × r ) Surfaces Calculated from First Principles M Landmann, E Rauls, WG Schmidt
The Journal of Physical Chemistry C 113 (14), 5690-5699, 2009
17 2009 The atomic structure of ternary amorphous TixSi1− xO2 hybrid oxides M Landmann, T Köhler, E Rauls, T Frauenheim, WG Schmidt
Journal of Physics: Condensed Matter 26 (25), 253201, 2014
13 2014 Lithium niobate dielectric function and second-order polarizability tensor from massively parallel ab initio calculations A Riefer, M Rohrmüller, M Landmann, S Sanna, E Rauls, NJ Vollmers, ...
High Performance Computing in Science and Engineering ‘13: Transactions of …, 2013
4 2013 Research Article Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory F Schmidt, M Landmann, E Rauls, N Argiolas, S Sanna, WG Schmidt, ...
1 2017 Surface Charge of Clean LiNbO3 Z-Cut Surfaces S Sanna, U Gerstmann, E Rauls, Y Li, M Landmann, A Riefer, ...
High Performance Computing in Science and Engineering ‘14: Transactions of …, 2015
1 2015 Surface Magnetism: Relativistic Effects at Semiconductor Interfaces and Solar Cells U Gerstmann, M Rohrmüller, NJ Vollmers, A Konopka, S Greulich-Weber, ...
High Performance Computing in Science and Engineering ‘12: Transactions of …, 2013
1 2013 Photo-Excited Surface Dynamics from Massively Parallel Constrained-DFT Calculations A Lücke, T Biktagirov, A Riefer, M Landmann, M Rohrmüller, C Braun, ...
High Performance Computing in Science and Engineering'17: Transactions of …, 2018
2018 Submonolayer Rare Earth Silicide Thin Films on the Si (111) Surface S Sanna, C Dues, U Gerstmann, E Rauls, D Nozaki, A Riefer, ...
High Performance Computing in Science and Engineering´ 16: Transactions of …, 2016
2016 Solving the Scattering Problem for the P3HT On-Chain Charge Transport A Lücke, U Gerstmann, S Sanna, M Landmann, A Riefer, M Rohrmüller, ...
High Performance Computing in Science and Engineering´ 15: Transactions of …, 2016
2016 Electronic and Optical Excitations of Aminopyrimidine Molecules from Many-Body Perturbation Theory A Riefer, M Rohrmüller, M Landmann, S Sanna, E Rauls, U Gerstmann, ...
High Performance Computing in Science and Engineering ‘12: Transactions of …, 2013
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