| Bulk electronic structure of Experiment and theory K Van Benthem, C Elsässer, RH French Journal of applied physics 90 (12), 6156-6164, 2001 | 1148 | 2001 |
| Ab initio Force-Constant Method for Phonon Dispersions in Alkali Metals W Frank, C Elsässer, M Fähnle Physical review letters 74 (10), 1791, 1995 | 273 | 1995 |
| Use of gradient-corrected functionals in total-energy calculations for solids A García, C Elsässer, J Zhu, SG Louie, ML Cohen Physical Review B 46 (15), 9829, 1992 | 205 | 1992 |
| Concentrations of Atomic Defects in B2FexAl1−x. An Ab‐Initio Study J Mayer, C Elsässer, M Fähnle physica status solidi (b) 191 (2), 283-298, 1995 | 165 | 1995 |
| Density-functional energies and forces with Gaussian-broadened fractional occupations C Elsässer, M Fähnle, CT Chan, KM Ho Physical Review B 49 (19), 13975, 1994 | 164 | 1994 |
| First-principles investigation of hydrogen trapping and diffusion at grain boundaries in nickel D Di Stefano, M Mrovec, C Elsässer Acta Materialia 98, 306-312, 2015 | 160 | 2015 |
| First-principles density functional theory study of native point defects in BiTe A Hashibon, C Elsässer Physical Review B 84 (14), 144117, 2011 | 155 | 2011 |
| Bond-order potential for simulations of extended defects in tungsten M Mrovec, R Gröger, AG Bailey, D Nguyen-Manh, C Elsässer, V Vitek Physical Review B 75 (10), 104119, 2007 | 154 | 2007 |
| Density-functional study of LSDA versus GGA F Lechermann, F Welsch, C Elsässer, C Ederer, M Fähnle, JM Sanchez, ... Physical Review B 65 (13), 132104, 2002 | 140 | 2002 |
| FORTRAN 90 program for mixed-basis-pseudopotential calculations for crystals B Meyer, C Elsässer, F Lechermann, M Fähnle Max-Planck-Institut für Metallforschung, Stuttgart (unpublished), 1998 | 137 | 1998 |
| First-principles investigation of hydrogen interaction with TiC precipitates in -Fe D Di Stefano, R Nazarov, T Hickel, J Neugebauer, M Mrovec, C Elsässer Physical Review B 93 (18), 184108, 2016 | 136 | 2016 |
| Lithium diffusion in the spinel phase and in the rocksalt phase of lithium titanate from first principles B Ziebarth, M Klinsmann, T Eckl, C Elsässer Physical Review B 89 (17), 174301, 2014 | 134 | 2014 |
| Magnetic bond-order potential for iron M Mrovec, D Nguyen-Manh, C Elsässer, P Gumbsch Physical review letters 106 (24), 246402, 2011 | 113 | 2011 |
| Structure, stability, and electronic properties of and interfaces JM Albina, M Mrovec, B Meyer, C Elsässer Physical Review B 76 (16), 165103, 2007 | 107 | 2007 |
| Origin of subgap states in amorphous In-Ga-Zn-O W Körner, DF Urban, C Elsässer Journal of Applied Physics 114 (16), 2013 | 99 | 2013 |
| Ab initio study of surface stress response to charging Y Umeno, C Elsässer, B Meyer, P Gumbsch, M Nothacker, J Weißmüller, ... Europhysics Letters 78 (1), 13001, 2007 | 93 | 2007 |
| Schottky barriers at transition-metal/ interfaces M Mrovec, JM Albina, B Meyer, C Elsässer Physical Review B 79 (24), 245121, 2009 | 92 | 2009 |
| Theoretical screening of intermetallic ThMn12-type phases for new hard-magnetic compounds with low rare earth content W Körner, G Krugel, C Elsässer Scientific reports 6 (1), 24686, 2016 | 87 | 2016 |
| Interatomic potentials for strontium titanate: An assessment of their transferability and comparison with density functional theory NA Benedek, ALS Chua, C Elsässer, AP Sutton, MW Finnis Physical Review B 78 (6), 064110, 2008 | 82 | 2008 |
| First-principles density functional study of dopant elements at grain boundaries in ZnO W Körner, C Elsässer Physical Review B 81 (8), 085324, 2010 | 81 | 2010 |
