First-principles calculations for defects and impurities: Applications to III-nitrides CG Van de Walle, J Neugebauer
Journal of applied physics 95 (8), 3851-3879, 2004
3448 2004 Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al (111) J Neugebauer, M Scheffler
Physical Review B 46 (24), 16067, 1992
2957 1992 First-principles calculations for point defects in solids C Freysoldt, B Grabowski, T Hickel, J Neugebauer, G Kresse, A Janotti, ...
Reviews of modern physics 86 (1), 253-305, 2014
2665 2014 Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations C Freysoldt, J Neugebauer, CG Van de Walle
Physical review letters 102 (1), 016402, 2009
1513 2009 Gallium vacancies and the yellow luminescence in GaN J Neugebauer, CG Van de Walle
Applied Physics Letters 69 (4), 503-505, 1996
1460 1996 Universal alignment of hydrogen levels in semiconductors, insulators and solutions CG Van de Walle, J Neugebauer
Nature 423 (6940), 626-628, 2003
1443 2003 Atomic geometry and electronic structure of native defects in GaN J Neugebauer, CG Van de Walle
Physical Review B 50 (11), 8067, 1994
1039 1994 Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics M Bockstedte, A Kley, J Neugebauer, M Scheffler
Computer physics communications 107 (1-3), 187-222, 1997
970 1997 A map for phase-change materials D Lencer, M Salinga, B Grabowski, T Hickel, J Neugebauer, M Wuttig
Nature materials 7 (12), 972-977, 2008
830 2008 Hydrogen in GaN: Novel aspects of a common impurity J Neugebauer, CG Van de Walle
Physical review letters 75 (24), 4452, 1995
599 1995 The relation between ductility and stacking fault energies in Mg and Mg–Y alloys S Sandlöbes, M Friák, S Zaefferer, A Dick, S Yi, D Letzig, Z Pei, LF Zhu, ...
Acta Materialia 60 (6-7), 3011-3021, 2012
592 2012 Adatom diffusion at GaN (0001) and (0001) surfaces T Zywietz, J Neugebauer, M Scheffler
Applied physics letters 73 (4), 487-489, 1998
585 1998 Electrostatic interactions between charged defects in supercells C Freysoldt, J Neugebauer, CG Van de Walle
physica status solidi (b) 248 (5), 1067-1076, 2011
531 2011 Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one D Ma, B Grabowski, F Körmann, J Neugebauer, D Raabe
Acta Materialia 100, 90-97, 2015
503 2015 Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN P Rinke, M Winkelnkemper, A Qteish, D Bimberg, J Neugebauer, ...
Physical Review B—Condensed Matter and Materials Physics 77 (7), 075202, 2008
491 2008 Ultrastrong medium‐entropy single‐phase alloys designed via severe lattice distortion SS Sohn, A Kwiatkowski da Silva, Y Ikeda, F Körmann, W Lu, WS Choi, ...
Advanced Materials 31 (8), 1807142, 2019
465 2019 On the accuracy of DFT for describing hydrogen bonds: dependence on the bond directionality J Ireta, J Neugebauer, M Scheffler
The Journal of Physical Chemistry A 108 (26), 5692-5698, 2004
457 2004 Reconstructions of the AR Smith, RM Feenstra, DW Greve, J Neugebauer, JE Northrup
Physical review letters 79 (20), 3934, 1997
448 1997 Theory of JE Northrup, J Neugebauer
Physical Review B 53 (16), R10477, 1996
444 1996 Structure of GaN (0001): The laterally contracted Ga bilayer model JE Northrup, J Neugebauer, RM Feenstra, AR Smith
Physical Review B 61 (15), 9932, 2000
431 2000 