Dynamical singlets and correlation-assisted Peierls transition in VO2 |
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Authors: | Biermann S Poteryaev A Lichtenstein A I Georges A |
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Affiliation: | Centre de Physique Théorique, Ecole Polytechnique, 91128 Palaiseau Cedex, France. |
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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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