Dynamical Singlets and Correlation-Assisted Peierls Transition in VO2

S. Biermann, A. Poteryaev, A. I. Lichtenstein, and A. Georges
Phys. Rev. Lett. 94, 026404 – Published 18 January 2005

Abstract

A theory of the metal-insulator transition in vanadium dioxide from the high- temperature rutile to the low- temperature monoclinic phase is proposed on the basis of cluster dynamical mean-field theory, in conjunction with the density functional scheme. The interplay of strong electronic Coulomb interactions and structural distortions, in particular, the dimerization of vanadium atoms in the low-temperature phase, plays a crucial role. We find that VO2 is not a conventional Mott insulator, but that the formation of dynamical V-V singlet pairs due to strong Coulomb correlations is necessary to trigger the opening of a Peierls gap.

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  • Received 10 September 2004

DOI:https://doi.org/10.1103/PhysRevLett.94.026404

©2005 American Physical Society

Authors & Affiliations

S. Biermann1,2, A. Poteryaev3,1, A. I. Lichtenstein4, and A. Georges1,2

  • 1Centre de Physique Théorique, Ecole Polytechnique, 91128 Palaiseau Cedex, France
  • 2LPS, Université Paris Sud, Bâtiment 510, 91405 Orsay, France
  • 3University of Nijmegen, NL-6525 ED Nijmegen, The Netherlands
  • 4Institut für Theoretische Physik, Universität Hamburg, Jungiusstrasse 9, 20355 Hamburg, Germany

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Vol. 94, Iss. 2 — 21 January 2005

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