Competing itinerant and localized states in strongly correlated BaV S3

The electronic structure of the quasi-low-dimensional vanadium sulfide BaV S3 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.