Lange, B.; Freysoldt, C.; Neugebauer, J.: Point-defect energetics from LDA, PBE, and HSE: Different functionals, different energetics? 1.st Austrian/German Workshop on Computational Materials Design, Kramsach, Tyrol, Austria (2012)
Freysoldt, C.; Pfanner, G.; Neugebauer, J.: The dangling-bond defect in amorphous silicon: Insights from theoretical calculations of the EPR parameters. Workshop on Advanced EPR for material and solar energy research, Berlin, Germany (2011)
Freysoldt, C.; Pfanner, G.; Neugebauer, J.: The Dangling-Bond Defect in Amorphous Silicon: Statistical Random Versus Kinetically Driven Defect Geometries. 24th International Conference on Amorphous and Nanocrystalline Semiconductors (ICANS 24), Nara, Japan (2011)
Fehr, M.; Schnegg, A.; Teutloff, C.; Bittl, R.; Astakhov, O.; Finger, F.; Pfanner, G.; Freysoldt, C.; Neugebauer, J.; Rech, B.et al.; Lips, K.: A Detailed Investigation of Native and Light-induced Defects in Hydrogenated Amorphous Silicon by Electron-spin Resonance. MRS Spring Meeting and Exhibit 2011, San Francisco, CA, USA (2011)
Pfanner, G.; Freysoldt, C.; Neugebauer, J.: EPR parameters of the dangling bond defect in crystalline and amorphous silion: A DFT-study. APS march meeting 2011, Dallas, TX, USA (2011)
Pfanner, G.; Freysoldt, C.; Neugebauer, J.: EPR parameters of the dangling bond defect in crystalline and amorphous silion: A DFT-study. DPG spring meeting 2011, Dresden, Germany (2011)
Freysoldt, C.: Fully ab initio finite-size corrections for electrostatic artifacts in charged-defect supercell calculations. Psi-k Conference 2010, Berlin, Germany (2010)
Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G.: Charged defects in the supercell approach. Seminar at Duisburg University, Duisburg, Germany (2010)
Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G.: Charged defects in the supercell approach. Seminar at Fritz-Haber-Institut der MPG, Berlin, Germany (2010)
Freysoldt, C.; Neugebauer, J.: Fully ab initio finite size corrections for charged defects in the supercell approach. APS march meeting, Portland, OR, USA (2010)
Mitra, C.; Freysoldt, C.; Neugebauer, J.: Band alignment in the framework of GW theory. Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria (2010)
Pfanner, G.; Freysoldt, C.; Neugebauer, J.: Ab initio investigations of the silicon dangling bond. Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria (2010)
Freysoldt, C.; Neugebauer, J.: Theory of defect distribution at semiconductor interfaces based on ab-initio thermodynamics. MRS Fall Meeting, Boston, MA, USA (2009)
Scientists of the Max-Planck-Institut für Eisenforschung pioneer new machine learning model for corrosion-resistant alloy design. Their results are now published in the journal Science Advances
Atom probe tomography (APT) is one of the MPIE’s key experiments for understanding the interplay of chemical composition in very complex microstructures down to the level of individual atoms. In APT, a needle-shaped specimen (tip diameter ≈100nm) is prepared from the material of interest and subjected to a high voltage. Additional voltage or laser…
Crystal Plasticity (CP) modeling [1] is a powerful and well established computational materials science tool to investigate mechanical structure–property relations in crystalline materials. It has been successfully applied to study diverse micromechanical phenomena ranging from strain hardening in single crystals to texture evolution in…
Decarbonisation of the steel production to a hydrogen-based metallurgy is one of the key steps towards a sustainable economy. While still at the beginning of this transformation process, with multiple possible processing routes on different technological readiness, we conduct research into the related fundamental scientific questions at the MPIE.
Ever since the discovery of electricity, chemical reactions occurring at the interface between a solid electrode and an aqueous solution have aroused great scientific interest, not least by the opportunity to influence and control the reactions by applying a voltage across the interface. Our current textbook knowledge is mostly based on mesoscopic…