Importance of interorbital charge transfers for the metal-to-insulator transition of BaVS${}_3$

Abstract

The underlying mechanism of the metal-to-insulator transition (MIT) in BaVS${}_3$ is investigated, using dynamical mean-field theory in combination with density functional theory. It is shown that correlation effects are responsible for a strong charge redistribution, which lowers the occupancy of the broader \a1g band in favor of the narrower $E_g$ bands. This resolves several discrepancies between band theory and the experimental findings, such as the observed value of the charge-density wave ordering vector associated with the MIT, and the presence of local moments in the metallic phase.

arXiv commentimproved discussion, new figure, added references

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• Asymmetric band widening by screened exchange competing with local correlations in SrVO3: new surprises on an old compound from combined GW and dynamical mean field theory GW+DMFT
• Coulomb Correlations in 4d and 5d Oxides from First Principles - or How Spin-Orbit Materials choose their Effective Orbital Degeneracies
• Effect of Dynamical Coulomb Correlations on the Fermi Surface of Na_0.3CoO_2
• Effect of Crystal-Field Splitting and Inter-Band Hybridization on the Metal-Insulator Transitions of Strongly Correlated Systems
• Multisite versus multiorbital Coulomb correlations studied within finite-temperature exact diagonalization dynamical mean-field theory
• Optical Properties of Correlated Materials -- or Why Intelligent Windows may look Dirty
• Competing itinerant and localized states in strongly correlated BaVS${}_3$
• Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory
• Sr${}_2$(Ba${}_2$)VO${}_4$ under pressure -- an orbital switch and potential $d^1$ superconductor
• Separation of orbital contributions to the optical conductivity of BaVS${}_3$
• Collective Charge Excitations below the Metal-to-Insulator Transition in BaVS3
• Experimental Electronic Structure and Interband Nesting in BaVS_3
• 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
• Orbital order and spin-orbit coupling in BaVS3