Berlin 2018 – scientific programme
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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur
KFM 28: Complex Oxides: Bulk Properties, Surfaces and Interfaces (joint session TT/MA/KFM)
KFM 28.9: Talk
Friday, March 16, 2018, 11:45–12:00, H 0110
Novel insights into the impurity-selective metal-insulator transition of paramagnetic V2O3 — •Frank Lechermann1, Noam Bernstein2, Igor Mazin2, and Roser Valenti3 — 1I. Institut für Theoretische Physik, Universität Hamburg, Jungiusstr. 9, D-20355 Hamburg, Germany — 2Code 6393, Naval Research Laboratory, Washington, DC 20375, USA — 3Institut für Theoretische Physik, Goethe-Universität Frankfurt, Max-von-Laue-Str. 1, 60438 Frankfurt am Main, Germany
The phase diagram of V2O3 with temperature and concentration of different dopants (e.g. Cr and Ti), still poses a formidable problem in condensed matter physics. By means of the charge self-consistent combination of density functional theory with dynamical mean-field theory, i.e. the DFT+DMFT approach, we provide new clues to the delicate interplay between electronic and lattice degrees of freedom. The impact of the defect chemistry is highlighted beyond the sole lattice expansion/contraction affect usually associated with impurity doping in this system. Local symmetry breakings are identified as one key feature to understand the tight competition between metal and insulator in vanadium sesquioxide.