Publications of J. Neugebauer

Neugebauer, J.: Accuracy and limitations of ab initio approaches in predicting free energies for binaries and unstable phases. CALPHAD Workshop, Rio de Janeiro, Brazil (2011)

Neugebauer, J.: Ab initio guided design of materials for photonic applications. Colloquium at Tyndall University, Cork, Ireland (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)

Nazarov, R.; Hamidi Siboni, N.; Hickel, T.; Neugebauer, J.: Thermodynamics and Kinetics of Superabundant Vacancies in fcc Metals. MRS 2011 Spring Meeting, San Francisco, CA, USA (2011)

Elstnerová, P.; Friák, M.; Neugebauer, J.: Enhancing mechanical properties of calcite by Mg substitutions - A quantum-mechanical study. EuroBioMat - European Symposium on Biomaterials and Related Areas, Jena, Germany (2011)

Neugebauer, J.; Nazarov, R.; Grabowski, B.; Körmann, F.; von Pezold, J.; Hickel, T.: Fully Ab Initio Description of Point Defect Formation and Properties at Extreme Temperatures. MRS 2011 Spring Meeting, 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)

Todorova, M.; Valtiner, M.; Neugebauer, J.: Hydrogen adsorption on polar ZnO(0001)–Zn - Extending equilibrium surface phase diagrams to kinetically stabilised structures. March meeting of the American Physical Society (APS), Dallas, TX, USA (2011)

Aydin, U.; Boeck, S.; Hickel, T.; Neugebauer, J.: Hydrogen solution enthalpies derived from first principles: Chemical trends along the series of transition metals. DPG Frühjahrstagung 2011, Dresden, Germany (2011)

Freysoldt, C.; Mitra, C.; Neugebauer, J.: Quasiparticle band offsets at heterojunctions from GW superlattice calculations. DPG Frühjahrstagung 2011, Dresden, Germany (2011)

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.: Ab initio prediction of thermodynamic data for selected phases of the Al–Mg–Si–Cu system. DPG conference, Dresden, Germany (2011)

Körmann, F.; Dick, A.; Hickel, T.; Neugebauer, J.: Finite temperature magnetism combining first-principles and spin Quantum Monte Carlo. DPG Frühjahrstagung, 2011, Dresden, Germany (2011)

Nazarov, R.; Hickel, T.; Neugebauer, J.: Superabundant vacancies in fcc metals: A combination of ab-initio, thermodynamic and kinetics approaches. DPG 2011 Meeting, Dresden, Germany (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)

Todorova, M.; Valtiner, M.; Neugebauer, J.: Hydrogen adsorption on polar ZnO(0001)–Zn - Extending equilibrium surface phase diagrams to kinetically stabilised structures. DPG Frühjahrstagung 2011, Dresden, Germany (2011)

von Pezold, J.; Neugebauer, J.: Effect of H on homogeneous dislocation nucleation: Consequences for hydrogen embrittlement. DPG Frühjahrstagung der Sektion Kondensierte Materie (SKM), Dresden, Germany (2011)

Zhu, L.-F.; Friák, M.; Dick, A.; Udyansky, A.; Neugebauer, J.: First principles study of elastic properties of eutectic Ti-Fe alloys up to their mechanical stability limits. DPG Spring Meeting 2011, Dresden, Germany (2011)

Elstnerová, P.; Friák, M.; Hickel, T.; Fabritius, H.-O.; Lymperakis, L.; Petrov, M.; Raabe, D.; Neugebauer, J.; Nikolov, S.; Ziegler, A. S. et al.; Hild, S.: Enhancing mechanical properties of calcite by Mg substitutions - An ab initio study. American Physical Society - March Meeting, Dallas, TX, USA (2011)

Fabritius, H.; Nikolov, S.; Hild, S.; Ziegler, A.; Friák, M.; Neugebauer, J.; Raabe, D.: Mechanical Design Principles of Crustacean Cuticle evaluated experimentally and by Ab initio-based Multiscale Simulations. Institute Colloquium, Institut de Mécanique des Fluides et des Solides, CNRS, Strasbourg, France (2011)

Hickel, T.; Körmann, F.; Grabowski, B.; Dick, A.; Neugebauer, J.: First principles concepts to calculate thermodynamic properties of magnetic materials. ICAMS Advanced Discussions, Bochum, Germany (2011)