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)

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)

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)

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)

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)

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 In_xGa_1-xN alloys on nonpolar a-plane and m-plane GaN. Physical Review B 92 (24), 245202 (2015)

Cui, Y.; Lee, S.; Freysoldt, C.; Neugebauer, J.: Role of biaxial strain and microscopic ordering for structural and electronic properties of In_xGa_1-xN. Physical Review B 92 (8), 085204, pp. 5204 - 5210 (2015)

Lee, S.; Freysoldt, C.; Neugebauer, J.: Ordering phenomena and formation of nanostructures in In_xGa_1−xN layers coherently grown on GaN(0001). Physical Review B 90 (24), 245301 (2014)

Marquardt, O.; Boeck, S.; Freysoldt, C.; Hickel, T.; Schulz, S.; Neugebauer, J.; O'Reilly, E. P.: A generalized plane-wave formulation of k · p formalism and continuum-elasticity approach to elastic and electronic properties of semiconductor nanostructures. Computational Materials Science 95, pp. 280 - 287 (2014)

Cheng, S.-T.; Todorova, M.; Freysoldt, C.; Neugebauer, J.: Negatively charged ions on Mg(0001) surfaces: Appearance and origin of attractive adsorbate-adsorbate interactions. Physical Review Letters 113 (13), 136102 (2014)

Freysoldt, C.; Grabowski, B.; Hickel, T.; Neugebauer, J.; Kresse, G.; Janotti, A.; Van de Walle, C. G.: First-principles calculations for point defects in solids. Reviews of Modern Physics 86 (1), 253 (2014)

Zhang, S.; Zhang, Y.; Cui, Y.; Freysoldt, C.; Neugebauer, J.; Lieten, R. R.; Barnard, J. S.; Humphreys, C. J.: Interface structure and chemistry of GaN on Ge(111). Physical Review Letters 111 (25), 256101 (2013)

Pfanner, G.; Freysoldt, C.; Neugebauer, J.; Inam, F.; Drabold, D. A.; Jarolimek, K.; Zeman, M.: Dangling-bond defect in a-Si:H: Characterization of network and strain effects by first-principles calculation of the EPR parameters. Physical Review B 87 (12), 125308, pp. 1 - 7 (2013)

Freysoldt, C.; Pfanner, G.; Neugebauer, J.: The dangling-bond defect in amorphous silicon: Statistical random versus kinetically driven defect geometries. Journal of Non-Crystalline Solids 358 (17), pp. 2063 - 2066 (2012)

Marquardt, O.; Schulz, S.; Freysoldt, C.; Boeck, S.; Hickel, T.; O’Reilly, E. P.; Neugebauer, J.: A flexible, plane-wave based multiband k . p model. Optical and Quantum Electronics 44 (3-5), pp. 183 - 188 (2012)

Pfanner, G.; Freysoldt, C.; Neugebauer, J.; Gerstmann, U.: Ab initio EPR parameters for dangling-bond defect complexes in silicon: Effect of Jahn-Teller distortion. Physical Review B 85 (19), 195202, pp. 1 - 8 (2012)

Fehr, M.; Schnegg, A.; Rech, B.; Lips, K.; Astakhov, O.; Finger, F.; Pfanner, G.; Freysoldt, C.; Neugebauer, J.; Bittl, R. et al.; Teutloff, C.: Combined multifrequency EPR and DFT study of dangling bonds in a-Si:H. Physical Review B 84, 245203, pp. 1 - 10 (2011)

Mitra, C.; Lange, B.; Freysoldt, C.: Quasiparticle band offsets of semiconductor heterojunctions from a generalized marker method. Physical Review B 84 (19), 193304, pp. 1 - 4 (2011)

Lange, B.; Freysoldt, C.; Neugebauer, J.: Construction and performance of fully numerical optimum atomic basis sets. Physical Review B 84 (8), 085101, pp. 1 - 11 (2011)

Pfanner, G.; Freysoldt, C.; Neugebauer, J.: Ab initio study of electron paramagnetic resonance hyperfine structure of the silicon dangling bond: Role of the local environment. Physical Review B 83 (14), 144110, pp. 1 - 8 (2011)