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.

arXiv comment12 pages, submitted to PRB

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• Coulomb Correlations in 4d and 5d Oxides from First Principles - or How Spin-Orbit Materials choose their Effective Orbital Degeneracies
• Effect of Crystal-Field Splitting and Inter-Band Hybridization on the Metal-Insulator Transitions of Strongly Correlated Systems
• Nonlocal correlations induced by Hund's coupling: a cluster DMFT study
• Optical Properties of Correlated Materials -- or Why Intelligent Windows may look Dirty
• Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory
• 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
• Interplay of electronic correlations and lattice instabilities in BaVS3
• BaVS${}_3$ probed by V L edge X-ray absorption spectroscopy
• Electronic correlations in vanadium chalcogenides: BaVSe3 versus BaVS3
• Anomalous specific heat peak of BaVS${}_3$ at 69 K explained by enhanced electron scattering upon ion relocation