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)
Freysoldt, C.; Neugebauer, J.: Calculation of defect distribution at interfaces from ab-initio-based thermodynamic data. MRS Fall Meeting, Boston, MA, USA (2009)
Lange, B.; Freysoldt, C.; Neugebauer, J.: Highly p-doped GaN:Mg! What hinders the thermal drive-out of hydrogen? 2. Klausurtagung des Graduierten Kollegs: Mikro und Nanostrukturen in der Optoelektronik, Bad Karlshafen, Germany (2009)
Freysoldt, C.; Pfanner, G.; Neugebauer, J.: What can EPR hyperfine parameters tell about the Si dangling bond? - A theoretical study. International conference on amorphous and nanoporous semiconductors (ICANS) 23, Utrecht, Netherlands (2009)
Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G.: Fully ab initio supercell corrections for charged defects. CECAM workshop "Which Electronic Structure Method for the Study of Defects?", Lausanne, Switzerland (2009)
Freysoldt, C.; Pfanner, G.; Neugebauer, J.: What can EPR hyperfine parameters tell about the Si dangling bond? - A theoretical viewpoint. 1st International Workshop on the Staebler-Wronski effect, Berlin, Germany (2009)
Lange, B.; Freysoldt, C.; Neugebauer, J.: Role of the parasitic Mg3N2 phase in post-growth activation of p-doped Mg:GaN. DPG Frühjahrstagung, TU Dresden, Germany (2009)
Max Planck scientists design a process that merges metal extraction, alloying and processing into one single, eco-friendly step. Their results are now published in the journal Nature.
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
This project will aim at developing MEMS based nanoforce sensors with capacitive sensing capabilities. The nanoforce sensors will be further incorporated with in situ SEM and TEM small scale testing systems, for allowing simultaneous visualization of the deformation process during mechanical tests
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It is very challenging to simulate electron-transfer reactions under potential control within high-level electronic structure theory, e. g. to study electrochemical and electrocatalytic reaction mechanisms. We develop a novel method to sample the canonical NVTΦ or NpTΦ ensemble at constant electrode potential in ab initio molecular dynamics…
Photovoltaic materials have seen rapid development in the past decades, propelling the global transition towards a sustainable and CO2-free economy. Storing the day-time energy for night-time usage has become a major challenge to integrate sizeable solar farms into the electrical grid. Developing technologies to convert solar energy directly into…
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…