Competing itinerant and localized states in strongly correlated BaVS${}_3$

Abstract

The electronic structure of the quasi-lowdimensional vanadium sulfide \bavs3 is investigated for the different phases above the magnetic ordering temperature. By means of density functional theory and its combination with dynamical-mean field theory, we follow the evolution of the relevant low-energy electronic states on cooling. Hence we go in the metallic regime from the room temperature hexagonal phase to the orthorhombic phase after the first structural transition, and close with the monoclinic insulating phase below the metal-insulator transition. Due to the low symmetry and expected intersite correlations, the latter phase is treated within cellular dynamical mean-field theory. It is generally discussed how the intriguing interplay between band-structure and strong-correlation effects leads to the stabilization of the various electronic phases with decreasing temperature.

12 pages, submitted to PRB

References in corpus (2)

• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• The electronic structure and the phases of BaVS3

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• Nonlocal correlations induced by Hund's coupling: a cluster DMFT study
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• Ground State of the Quasi-1D \bvs\ resolved by Resonant Magnetic X-ray Scattering
• Collective Charge Excitations below the Metal-to-Insulator Transition in BaVS3