Electronic correlations in vanadium chalcogenides: BaVSe3 versus BaVS3

Abstract

Albeit structurally and electronically very similar, at low temperature the quasi-one-dimensional vanadium sulfide BaVS3 shows a metal-to-insulator transition via the appearance of a charge-density-wave state, while BaVSe3 apparently remains metallic down to zero temperature. This different behavior upon cooling is studied by means of density functional theory and its combination with the dynamical mean-field theory and the rotationally-invariant slave-boson method. We reveal several subtle differences between these chalcogenides that provide indications for the deviant behavior of BaVSe3 at low temperature. In this regard, a smaller Hubbard U in line with an increased relevance of the Hund's exchange J plays a vital role.Comment: 16 pages, 11 figures, published versio