Publications of Christoph Freysoldt

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)

Boeck, S.; Freysoldt, C.; Dick, A.; Ismer, L.; Neugebauer, J.: The object-oriented DFT program library S/PHI/nX. Computer Physics Communications 182 (3), pp. 543 - 554 (2011)

Lange, B.; Freysoldt, C.; Neugebauer, J.: Native and hydrogen-containing point defects in Mg₃N₂: A density functional theory study. Physical Review B 81, 224109, pp. 1 - 10 (2010)

Marquardt, O.; Boeck, S.; Freysoldt, C.; Hickel, T.; Neugebauer, J.: Plane-wave implementation of the real-space k.p formalism and continuum elasticity theory. Computer Physics Communications 181 (4), pp. 765 - 771 (2010)

Freysoldt, C.; Boeck, S.; Neugebauer, J.: Direct minimization technique for metals in density-functional theory. Physical Review B 79, 241103(R), pp. 1 - 4 (2009)

Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G.: Fully ab initio finite-size corrections for charged defect supercell calculations. Physical Review Letters 102 (1), 016402 (2009)

Rinke, P.; Qteish, A.; Neugebauer, J.; Freysoldt, C.; Scheffler, M.: Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound seminconductors. New Journal of Physics 7, pp. 126 - 160 (2005)

Koprek, A.; Cojocaru-Mirédin, O.; Würz, R.; Freysoldt, C.; Raabe, D.: Cd and impurity redistribution at the p-n junction of CIGS based solar cells resolved by atom-probe tomography. In: Photovoltaic Specialist Conference (PVSC), pp. 1 - 6 (Ed. IEEE ). Photovoltaic Specialist Conference (PVSC), 2015 IEEE 42nd , New Orleans, LA, USA, June 14, 2015 - June 19, 2015. (2015)

Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G.: Electrostatic interactions between charged defects in supercells. CECAM Workshop, Lausanne, Switzerland, June 08, 2009 - June 10, 2009. Physica Status Solidi B 248 (5), pp. 1067 - 1076 (2011)

Marquardt, O.; Schulz, S.; O’Reilly, E. P.; Freysoldt, C.; Boeck, S.; Hickel, T.; Neugebauer, J.: A flexible, plane-wave-based formulation of continuum elasticity and multiband k.p models. 11th Intern. Conference on Numerical Simulation of Optoelectronic Devices, Rome, Italy, September 05, 2011 - September 08, 2011., (2011)

Neugebauer, J.; Surendralal, S.; Deißenbeck, F.; Wippermann, S. M.; Freysoldt, C.; Todorova, M.: Design and application of an ab initio electrochemical cell. virtual DPG-Frühjahrstagung (DPG Spring Meeting) of the Surface Science Division, Berlin, Germany (2021)

Todorova, M.; Surendralal, S.; Wippermann, S. M.; Deißenbeck, F.; Freysoldt, C.; Neugebauer, J.: Insights into processes at electrochemical solid/liquid interfaces from ab initio molecular dynamics simulations. TMS 2021 Meeting, delivered online, Orlando, FL, USA (2021)

Freysoldt, C.; Hickel, T.; Janßen, J.; Wang, N.; Zendegani, A.: High-throughput optimization of finite temperature phase stabilities: Concepts and application. Coffee with Max Planck, virtual seminar organized by the MPIE, Düsseldorf, Germany (2021)

Hickel, T.; Freysoldt, C.; Janßen, J.; Wang, N.; Zendegani, A.: High-throughput optimization of finite temperature phase stabilities: Concepts and application. Coffee with Max Planck, virtual seminar organized by the MPIE, Düsseldorf, Germany (2021)

Ponge, D.; Kwiatkowski da Silva, A.; Makineni, S. K.; Katnagallu, S.; Zhou, X.; Mianroodi, J. R.; Stephenson, L.; Kontis, P.; Freysoldt, C.; Gault, B. et al.; Neugebauer, J.: Chemistry and Structure at Lattice Defects studied at the Atomic Scale. 4th Symposium Core Research Cluster Materials Science & 3rd Symposium on International Joint Graduate Program in Materials Science, Tohoku University, online, Tohoku, Japan (2020)

Raabe, D.; Ponge, D.; Kwiatkowski da Silva, A.; Makineni, S. K.; Katnagallu, S.; Stephenson, L.; Kontis, P.; Freysoldt, C.; Neugebauer, J.; Gault, B.: Chemistry at Lattice Defects Probed at Atomic Scale. 20th International Union of Materials Research Societies International Conference in Asia IUMRS, Perth, Australia (2019)

Neugebauer, J.; Stockem, I.; Hegde, O.; Freysoldt, C.; Körmann, F.; Hickel, T.; Alling, B.: Ab initio description of coupling phenomena between magnetic and structural degrees of freedom. EASTMAG2019 – VII Euro-Asian Symposium “Trends in Magnetism”, Jekaterinburg, Russia (2019)