Variation of orbital symmetry of the localized 3d¹ electron of the V⁴⁺ ion upon the metal-insulator transition in VO₂

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The electronic structure of the vanadium dioxide VO₂ in the tetragonal R and two monocinic M₁ and M₂ structural modifications was calculated in frames of the local-density functional (LDA) approach and the LSDA + U formalism of correction for correlation effects. Based on the results of calculation, we argue in favor of the Mott-Hubbard mechanism of the metal-insulator transition. It is shown that the transition is accompanied by the change of the orbital in which the 3d¹ electron of the V⁴⁺ ion is localized. The symmetry of the filled orbital is determined by the local oxygen environment of the vanadium atoms in each structural phase. Depending on the dispersion of the band that corresponds to the orbital occupied, the investigated compound can be either a metal or an insulator.