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
2752 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
1555 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
539 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
381 2005 Atom probe tomography B Gault, A Chiaramonti, O Cojocaru-Mirédin, P Stender, R Dubosq, ...
Nature Reviews Methods Primers 1 (1), 51, 2021
309 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), 1-30, 2019
131 2019 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
114 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
107 2018 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
103 2011 Accurate electronic free energies of the X Zhang, B Grabowski, F Körmann, C Freysoldt, J Neugebauer
Physical Review B 95 (16), 165126, 2017
102 2017 Screening in two dimensions: C Freysoldt, P Eggert, P Rinke, A Schindlmayr, M Scheffler
Physical Review B—Condensed Matter and Materials Physics 77 (23), 235428, 2008
90 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
84 2009 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
82 2021 Direct minimization technique for metals in density functional theory C Freysoldt, S Boeck, J Neugebauer
Physical Review B—Condensed Matter and Materials Physics 79 (24), 241103, 2009
76 2009 Ultrathin oxides: bulk-oxide-like model surfaces or unique films? C Freysoldt, P Rinke, M Scheffler
Physical review letters 99 (8), 086101, 2007
72 2007 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
62 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
61 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 K4 O6 , 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 Finite-size corrections for defect-involving vertical transitions in supercell calculations T Gake, Y Kumagai, C Freysoldt, F Oba
Physical Review B 101 (2), 020102, 2020
51 2020 
Jörg NeugebauerDirector, Max-Planck-Institut für EisenforschungEmail verificata su mpie.de