Variation of orbital symmetry of the localized 3d^1 electron of the V^{4+} ion upon the metal-insulator transition in VO_2

TL;DR

This study investigates how the orbital symmetry of the localized 3d^1 electron in V^{4+} ions changes during the metal-insulator transition in VO_2, using computational methods to understand the electronic structure and phase behavior.

Contribution

It demonstrates that the metal-insulator transition in VO_2 involves a change in the orbital symmetry of the V^{4+} electron, supporting a Mott-Hubbard transition mechanism.

Findings

Transition involves change in orbital symmetry of the 3d^1 electron.

The orbital symmetry is influenced by the local oxygen environment.

The electronic phase (metal or insulator) depends on the dispersion of the occupied orbital's band.

Abstract

The electronic structure of the vanadium dioxide VO_2 in the tetragonal R and two monocinic M_1 and M_2 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 3d^1 electron of the V^{4+} 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.