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)
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), S. 22680 - 22689 (2017)
Freysoldt, C.: On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations. Computational Materials Science 133, S. 71 - 81 (2017)
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, S. 313 - 321 (2017)
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, S. 5204 - 5210 (2015)