| 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 | 3418 | 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 | 2935 | 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 | 2609 | 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 | 1481 | 2009 |
| Gallium vacancies and the yellow luminescence in GaN J Neugebauer, CG Van de Walle Applied Physics Letters 69 (4), 503-505, 1996 | 1458 | 1996 |
| Universal alignment of hydrogen levels in semiconductors, insulators and solutions CG Van de Walle, J Neugebauer Nature 423 (6940), 626-628, 2003 | 1434 | 2003 |
| Atomic geometry and electronic structure of native defects in GaN J Neugebauer, CG Van de Walle Physical Review B 50 (11), 8067, 1994 | 1038 | 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 | 968 | 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 | 823 | 2008 |
| Hydrogen in GaN: Novel aspects of a common impurity J Neugebauer, CG Van de Walle Physical review letters 75 (24), 4452, 1995 | 598 | 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 | 585 | 2012 |
| Adatom diffusion at GaN (0001) and (0001) surfaces T Zywietz, J Neugebauer, M Scheffler Applied physics letters 73 (4), 487-489, 1998 | 582 | 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 | 526 | 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 | 495 | 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 | 485 | 2008 |
| 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 | 455 | 2004 |
| Reconstructions of the Surface AR Smith, RM Feenstra, DW Greve, J Neugebauer, JE Northrup Physical review letters 79 (20), 3934, 1997 | 446 | 1997 |
| 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 | 445 | 2019 |
| Theory of and () surfaces JE Northrup, J Neugebauer Physical Review B 53 (16), R10477, 1996 | 443 | 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 | 430 | 2000 |
