title: Electronic correlations in vanadium chalcogenides: BaV Se(3) versus BaV S(3).
abstract: Albeit structurally and electronically very similar, at low temperature the quasi-one-dimensional vanadium sulfide BaV S(3) shows a metal-to-insulator transition via the appearance of a charge-density-wave state, while BaV Se(3) 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 BaV Se(3) 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.
authors.affiliation: I. Institut für Theoretische Physik, Universität Hamburg, Jungiusstraße 9, D-20355 Hamburg, Germany. daniel.grieger@physnet.uni-hamburg.de
authors.forename: Daniel
authors.initials: D
authors.lastname: Grieger
authors.forename: Lewin
authors.initials: L
authors.lastname: Boehnke
authors.forename: Frank
authors.initials: F
authors.lastname: Lechermann
mesh_terms: D001464:Barium / Q000737:chemistry*; D004581:Electronics; D008422:Materials Testing; D008670:Metals / Q000737:chemistry; D015233:Models, Statistical; D044367:Phase Transition; D010825:Physics / Q000379:methods; D012643:Selenium / Q000737:chemistry*; D013455:Sulfur / Q000737:chemistry*; D013696:Temperature; D014639:Vanadium / Q000737:chemistry*
chemical_list: D008670:Metals; D014639:Vanadium; D001464:Barium; D013455:Sulfur; D012643:Selenium