Vanadium dioxide : A Peierls-Mott insulator stable against disorder

TL;DR

This paper combines advanced computational methods to reveal that vanadium dioxide's insulating phase results from a Peierls-assisted Mott instability, which remains stable even with some disorder, enhancing understanding of its phase transition.

Contribution

It introduces a novel combined computational approach to identify the mechanism behind vanadium dioxide's insulating phase, emphasizing its stability against disorder.

Findings

Identifies a Peierls-assisted orbital selection Mott instability as the cause of the insulating phase.

Demonstrates the stability of this mechanism against moderate disorder.

Provides detailed insights into the metal-insulator transition in VO2.

Abstract

Vanadium dioxide undergoes a first order metal-insulator transition at 340 K. In this work, we develop and carry out state of the art linear scaling DFT calculations refined with non-local dynamical mean-field theory. We identify a complex mechanism, a Peierls-assisted orbital selection Mott instability, which is responsible for the insulating M$_1$ phase, and furthermore survives a moderate degree of disorder.