# \textit{Ab initio} molecular dynamics study of the structural and electronic transition in VO$_2$

## TL;DR

This study uses ab initio molecular dynamics to investigate the coupled structural and electronic phase transition in VO2, revealing their simultaneous occurrence and underlying atomic-scale processes.

## Contribution

It provides a detailed atomic-scale analysis of the temperature-induced phase transition in VO2 using DFT+U simulations, highlighting the correlation between structure and electronic changes.

## Key findings

- Structural and electronic transitions occur simultaneously.
- Dimerization and twisting of vanadium chains are key processes.
- Transitions happen on the same time scale.

## Abstract

The temperature-induced structural and electronic transformation in VO$_2$ between the monoclinic M1 and tetragonal rutile phases was studied by means of \textit{ab initio} molecular dynamics, based on density functional theory with Hubbard correction (DFT+U). Analysis of the dynamical processes associated with the structural transformation was carried out on the atomic scale by following the time evolution of dimerization amplitudes of vanadium atom chains and the twisting angle of vanadium dimers. The electronic transition was studied by tracing the changes in projected densities of states and their correlation with the evolution of the structural transformation. Our results reveal a strong interconnection between the structural and electronic transformations and show that they take place on the same time scale.