Regensburg 2010 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 12: CE: Metal-Insulator Transition 1

TT 12.3: Vortrag

Dienstag, 23. März 2010, 10:00–10:15, H19

Electronic correlations in vanadium chalcogenides: BaVS₃ vs BaVSe₃ — •Daniel Grieger, Lewin Boehnke, and Frank Lechermann — 1. Institut für Theoretische Physik, Universität Hamburg, Jungiusstraße 9, D-20355 Hamburg, Germany

As opposed to its structurally and electronically very similar selenide counterpart BaVSe₃, the vanadium sulfide BaVS₃ shows a metal-to-insulator transition at T∼70K, which can be attributed to the correlation-induced formation of a charge-density wave [1]. The underlying subtle electronical differences cannot be resolved by pure density functional theory (DFT) in local density approximation (LDA), but require its combination with an explicit many-particle method such as dynamical mean-field theory (DMFT). In this presentation, we will discuss the correlated electronic structure of the named vanadium chalcogenides in view of the apparently different physics at low temperature. Thereby, special methodological attention is addressed to the interface between LDA and DMFT through a comparision of different interfacing techniques, namely maximally-localized Wannier functions and projected local orbitals.

[1] F. Lechermann, S. Biermann, and A. Georges, Phys. Rev. B 76, 085101 (2007).