| 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, 2014 | 2525 | 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 | 1442 | 2009 |
| Electrostatic interactions between charged defects in supercells C Freysoldt, J Neugebauer, CG Van de Walle physica status solidi (b) 248 (5), 1067-1076, 2011 | 516 | 2011 |
| Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors P Rinke, A Qteish, J Neugebauer, C Freysoldt, M Scheffler New Journal of physics 7 (1), 126, 2005 | 371 | 2005 |
| Atom probe tomography B Gault, A Chiaramonti, O Cojocaru-Mirédin, P Stender, R Dubosq, ... Nature Reviews Methods Primers 1 (1), 51, 2021 | 251 | 2021 |
| Advances in density-functional calculations for materials modeling RJ Maurer, C Freysoldt, AM Reilly, JG Brandenburg, OT Hofmann, ... Annual Review of Materials Research 49, 1-30, 2019 | 119 | 2019 |
| The object-oriented DFT program library S/PHI/nX S Boeck, C Freysoldt, A Dick, L Ismer, J Neugebauer Computer Physics Communications 182 (3), 543-554, 2011 | 98 | 2011 |
| Ab initio vibrational free energies including anharmonicity for multicomponent alloys B Grabowski, Y Ikeda, P Srinivasan, F Körmann, C Freysoldt, AI Duff, ... npj computational materials 5 (1), 80, 2019 | 96 | 2019 |
| First-principles calculations for charged defects at surfaces, interfaces, and two-dimensional materials in the presence of electric fields C Freysoldt, J Neugebauer Physical Review B 97 (20), 205425, 2018 | 96 | 2018 |
| Accurate electronic free energies of the , and transition metals at high temperatures X Zhang, B Grabowski, F Körmann, C Freysoldt, J Neugebauer Physical Review B 95 (16), 165126, 2017 | 94 | 2017 |
| Screening in two dimensions: calculations for surfaces and thin films using the repeated-slab approach C Freysoldt, P Eggert, P Rinke, A Schindlmayr, M Scheffler Physical Review B 77 (23), 235428, 2008 | 89 | 2008 |
| Controlling polarization at insulating surfaces: Quasiparticle calculations for molecules adsorbed on insulator films C Freysoldt, P Rinke, M Scheffler Physical review letters 103 (5), 056803, 2009 | 82 | 2009 |
| Direct minimization technique for metals in density functional theory C Freysoldt, S Boeck, J Neugebauer Physical Review B 79 (24), 241103, 2009 | 71 | 2009 |
| Ultrathin oxides: bulk-oxide-like model surfaces or unique films? C Freysoldt, P Rinke, M Scheffler Physical review letters 99 (8), 086101, 2007 | 71 | 2007 |
| Dielectric properties of nanoconfined water: A canonical thermopotentiostat approach F Deißenbeck, C Freysoldt, M Todorova, J Neugebauer, S Wippermann Physical Review Letters 126 (13), 136803, 2021 | 64 | 2021 |
| Elastically frustrated rehybridization: Origin of chemical order and compositional limits in InGaN quantum wells L Lymperakis, T Schulz, C Freysoldt, M Anikeeva, Z Chen, X Zheng, ... Physical Review Materials 2 (1), 011601, 2018 | 59 | 2018 |
| Electron and chemical reservoir corrections for point-defect formation energies C Freysoldt, B Lange, J Neugebauer, Q Yan, JL Lyons, A Janotti, ... Physical Review B 93 (16), 165206, 2016 | 59 | 2016 |
| Dielectric anisotropy in the GW space–time method C Freysoldt, P Eggert, P Rinke, A Schindlmayr, RW Godby, M Scheffler Computer physics communications 176 (1), 1-13, 2007 | 57 | 2007 |
| Cover Picture: Discovery of Elusive K4O6, a Compound Stabilized by Configurational Entropy of Polarons (Angew. Chem. Int. Ed. 1/2019) C Freysoldt, P Merz, M Schmidt, S Mohitkar, C Felser, J Neugebauer, ... Angewandte Chemie International Edition 58 (1), 1-1, 2019 | 54 | 2019 |
| A generalized plane-wave formulation of k· p formalism and continuum-elasticity approach to elastic and electronic properties of semiconductor nanostructures O Marquardt, S Boeck, C Freysoldt, T Hickel, S Schulz, J Neugebauer, ... Computational materials science 95, 280-287, 2014 | 47 | 2014 |
Jörg NeugebauerDirector, Max-Planck-Institut für Eisenforschung在 mpie.de 的电子邮件经过验证
