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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: Vortrag

Freitag, 16. März 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.