Publications of Christoph Freysoldt

Freysoldt, C.; Neugebauer, J.; Tan, A. M. Z.; Hennig, R. G.: Limitations of empirical supercell extrapolation for calculations of point defects in bulk, at surfaces, and in two-dimensional materials. Physical Review B 105 (1), 014103 (2022)

Stender, P.; Gault, B.; Schwarz, T. M.; Woods, E.; Kim, S.-H.; Ott, J.; Stephenson, L.; Schmitz , G.; Freysoldt, C.; Kästner, J. et al.; El-Zoka, A.: Status and Direction of Atom Probe Analysis of Frozen Liquids. Microscopy and Microanalysis, pp. 1 - 18 (2022)

Rijal, B.; Tan, A. M. Z.; Freysoldt, C.; Hennig, R. G.: Charged vacancy defects in monolayer phosphorene. Physical Review Materials 5 (12), 124004 (2021)

Morgado, F. F.; Katnagallu, S.; Freysoldt, C.; Klaes, B.; Vurpillot, F.; Neugebauer, J.; Raabe, D.; Neumeier, S.; Gault, B.; Stephenson, L.: Revealing atomic-scale vacancy-solute interaction in nickel. Scripta Materialia 203, 114036 (2021)

Morgado, F. F.; Katnagallu, S.; Freysoldt, C.; Klaes, B.; Vurpillot, F.; Neugebauer, J.; Raabe, D.; Neumeier, S.; Gault, B.; Stephenson, L.: Corrigendum to Revealing atomic-scale vacancy-solute interaction in nickel (Scripta Materialia (2021) 203, (114036) (S135964622100316X), (10.1016/j.scriptamat.2021.114036)). Scripta Materialia 205, 114213 (2021)

Wang, N.; Freysoldt, C.; Zhang, S.; Liebscher, C.; Neugebauer, J.: Segmentation of Static and Dynamic Atomic-Resolution Microscopy Data Sets with Unsupervised Machine Learning Using Local Symmetry Descriptors. Microscopy and Microanalysis 27 (6), pp. 1454 - 1464 (2021)

Gault, B.; Chiaramonti, A. N.; Cojocaru-Mirédin, O.; Stender, P.; Dubosq, R.; Freysoldt, C.; Makineni, S. K.; Li, T.; Moody, M. P.; Cairney, J. M.: Atom probe tomography. Nature reviews: Methods primers 1, 51 (2021)

Koprek, A.; Zabierowski, P.; Pawlowski, M.; Sharma, L.; Freysoldt, C.; Gault, B.; Würz, R.; Cojocaru-Mirédin, O.: Effect of Cd diffusion on the electrical properties of the Cu(In,Ga)Se₂ thin-film solar cell. Solar Energy Materials and Solar Cells 224, 110989 (2021)

Deißenbeck, F.; Freysoldt, C.; Todorova, M.; Neugebauer, J.; Wippermann, S. M.: Dielectric Properties of Nanoconfined Water: A Canonical Thermopotentiostat Approach. Physical Review Letters 126 (13), 136803 (2021)

Gault, B.; Klaes, B.; Morgado, F. F.; Freysoldt, C.; Li, Y.; De Geuser, F.; Stephenson, L.; Vurpillot, F.: Reflections on the Spatial Performance of Atom Probe Tomography in the Analysis of Atomic Neighborhoods. Microscopy and Microanalysis, pp. 1 - 11 (2021)

Tan, A. M. Z.; Freysoldt, C.; Hennig, R. G.: First-principles investigation of charged dopants and dopant-vacancy defect complexes in monolayer MoS₂. Physical Review Materials 4 (11), 114002 (2020)

Hegde, O.; Grabowski, M.; Zhang, X.; Waseda, O.; Hickel, T.; Freysoldt, C.; Neugebauer, J.: Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism. Physical Review B 102 (14), 144101 (2020)

Freysoldt, C.; Mishra, A.; Ashton, M. W.; Neugebauer, J.: Generalized dipole correction for charged surfaces in the repeated-slab approach. Physical Review B 102 (4), 045403 (2020)

Tan, A. M. Z.; Freysoldt, C.; Hennig, R. G.: Stability of charged sulfur vacancies in 2D and bulk MoS₂ from plane-wave density functional theory with electrostatic corrections. Physical Review Materials 4 (6), 064004 (2020)

Ashton, M. W.; Mishra, A.; Neugebauer, J.; Freysoldt, C.: Ab initio Description of Bond-Breaking in Large Electric Fields. Physical Review Letters 124 (17), 176801 (2020)

Gake, T.; Kumagai, Y.; Freysoldt, C.; Oba, F.: Finite-size corrections for defect-involving vertical transitions in supercell calculations. Physical Review B 101, 020102(R) (2020)

Katnagallu, S.; Stephenson, L.; Mouton, I.; Freysoldt, C.; Subramanyam, A. P. A.; Jenke, J.; Ladines, A. N. C.; Neumeier, S.; Hammerschmidt, T.; Drautz, R. et al.; Neugebauer, J.; Vurpillot, F.; Raabe, D.; Gault, B.: Imaging individual solute atoms at crystalline imperfections in metals. New Journal of Physics 21 (12), 123020 (2019)

Grabowski, B.; Ikeda, Y.; Srinivasan, P.; Körmann, F.; Freysoldt, C.; Duff, A. I.; Shapeev, A.; Neugebauer, J.: Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials 5 (1), 80 (2019)

Ashton, M. W.; Trometer, N.; Mathew, K.; Suntivich, J.; Freysoldt, C.; Sinnott, S. B.; Hennig, R. G.: Predicting the Electrochemical Synthesis of 2D Materials from First Principles. The Journal of Physical Chemistry C 123 (5), pp. 3180 - 3187 (2019)

Freysoldt, C.; Merz, P.; Schmidt, M.; Mohitkar, S.; Felser, C.; Neugebauer, J.; Jansen, M.: Discovery of Elusive K₄O₆, a Compound Stabilized by Configurational Entropy of Polarons. Angewandte Chemie International Edition 58 (1), pp. 149 - 153 (2019)