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Journal Article (38)

1.
Journal Article
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)
2.
Journal Article
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)
3.
Journal Article
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)
4.
Journal Article
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)
5.
Journal Article
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)
6.
Journal Article
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)
7.
Journal Article
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)
8.
Journal Article
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 58 (1), pp. 149 - 153 (2019)
9.
Journal Article
Maurer, R. J.; Freysoldt, C.; Reilly, A. M.; Brandenburg, J. G.; Hofmann, O. T.; Björkman, T.; Lebègue, S.; Tkatchenko, A.: Advances in Density-Functional Calculations for Materials Modeling. Annual Review of Materials Research 49, pp. 1 - 30 (2019)
10.
Journal Article
Freysoldt, C.; Neugebauer, J.: First-principles calculations for charged defects at surfaces, interfaces, and two-dimensional materials in the presence of electric fields. Physical Review B 97 (20), 205425 (2018)
11.
Journal Article
Lymperakis, L.; Schulz, T.; Freysoldt, C.; Anikeeva, M.; Chen, Z.; Zheng, X.; Shen, B.; Chèze, C.; Siekacz, M.; Wang, X. et al.; Albrecht, M. R.; Neugebauer, J.: Elastically frustrated rehybridization: Origin of chemical order and compositional limits in InGaN quantum wells. Physical Review Materials 2 (1), 011601 (2018)
12.
Journal Article
Wang, J.; Freysoldt, C.; Du, Y.; Sun, L.: First-Principles study of intrinsic defects in ammonia borane. The Journal of Physical Chemistry C 121 (41), pp. 22680 - 22689 (2017)
13.
Journal Article
Liebscher, C.; Freysoldt, C.; Dennenwaldt, T.; Harzer, T. P.; Dehm, G.: Electronic structure of metastable bcc Cu–Cr alloy thin films: Comparison of electron energy-loss spectroscopy and first-principles calculations. Ultramicroscopy 178, pp. 96 - 104 (2017)
14.
Journal Article
Zhang, X.; Grabowski, B.; Körmann, F.; Freysoldt, C.; Neugebauer, J.: Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures. Physical Review B 95 (16), 165126 (2017)
15.
Journal Article
Freysoldt, C.: On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations. Computational Materials Science 133, pp. 71 - 81 (2017)
16.
Journal Article
Koprek, A.; Cojocaru-Mirédin, O.; Würz, R.; Freysoldt, C.; Gault, B.; Raabe, D.: Cd and Impurity Redistribution at the CdS/CIGS Interface After Annealing of CIGS-Based Solar Cells Resolved by Atom Probe Tomography. IEEE Journal of Photovoltaics 7 (1), 7762819, pp. 313 - 321 (2017)
17.
Journal Article
Freysoldt, C.; Lange, B.; Neugebauer, J.; Yan, Q.; Lyons, J. L.; Janotti, A.; Van de Walle, C. G.: Electron and chemical reservoir corrections for point-defect formation energies. Physical Review B 93 (16), 165206 (2016)
18.
Journal Article
Zhang, S.; Cui, Y.; Griffiths, J. T.; Fu, W. Y.; Freysoldt, C.; Neugebauer, J.; Humphreys, C. J.; Oliver, R. A.: Difference in linear polarization of biaxially strained InxGa1-xN alloys on nonpolar a-plane and m-plane GaN. Physical Review B 92 (24), 245202 (2015)
19.
Journal Article
Cui, Y.; Lee, S.; Freysoldt, C.; Neugebauer, J.: Role of biaxial strain and microscopic ordering for structural and electronic properties of InxGa1-xN. Physical Review B 92 (8), 085204, pp. 5204 - 5210 (2015)
20.
Journal Article
Lee, S.; Freysoldt, C.; Neugebauer, J.: Ordering phenomena and formation of nanostructures in InxGa1−xN layers coherently grown on GaN(0001). Physical Review B 90 (24), 245301 (2014)
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