Regensburg 2013 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 43: Correlated Electrons: Metal-Insulator Transition 2
TT 43.1: Vortrag
Mittwoch, 13. März 2013, 15:00–15:15, H19
Charge self-consistent DFT+DMFT approach to strong correlation effects in transition-metal oxides — •Frank Lechermann1, Daniel Grieger1, Oleg. E. Peil2, and Christoph Piefke1 — 1I. Institut für Theoretische Physik, Universität Hamburg — 2Department of Condensed Matter Physics, University of Geneva
One of the most suited class of materials to study the physics of strongly correlated electron systems in a realistic scenario is provided by a group of transition-metal oxides. The specific chemistry of these compounds allows for rather localized states in the solid state, giving rise to a variety of intricate phenomena. Large-gap insulators, systems close to a metal-insulator transition as well as metals with an enormously high conductivity all belong to these materials. It will be shown that the newly developed charge self-consistent combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) based on the
projected-local-orbital interface between a mixed-basis pseudopotential method and the continuous-time quantum Monte Carlo impurity solution to DMFT [1], is capable of
addressing the vast characteristics among correlated transition-metal oxides. For instance, the metal-insulator
transition in V2O3 will be discussed.
[1] D. Grieger, C. Piefke, O. E. Peil and F. Lechermann, PRB 86, 155121 (2012)