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Phys Rev Lett. 2005 Jan 21;94(2):026404. Epub 2005 Jan 18.

Dynamical singlets and correlation-assisted Peierls transition in VO2.

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Centre de Physique Théorique, Ecole Polytechnique, 91128 Palaiseau Cedex, France.


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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