Importance of Interorbital Charge Transfers for the Metal-to-Insulator Transition of BaVS3

Frank Lechermann, Silke Biermann, and Antoine Georges
Phys. Rev. Lett. 94, 166402 – Published 29 April 2005

Abstract

The underlying mechanism of the metal-to-insulator transition (MIT) in BaVS3 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 Eg bands and thereby substantially modifies the Fermi surface. 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.

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  • Received 17 September 2004

DOI:https://doi.org/10.1103/PhysRevLett.94.166402

©2005 American Physical Society

Authors & Affiliations

Frank Lechermann1,2, Silke Biermann1, and Antoine Georges1

  • 1CPHT École Polytechnique, 91128 Palaiseau Cedex, France
  • 2LPT-ENS, 24 Rue Lhomond, 75231 Paris Cedex 05, France

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Issue

Vol. 94, Iss. 16 — 29 April 2005

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