Substrate effects on V2O3 thin films

TL;DR

This study uses density functional theory to investigate how an Al2O3 substrate influences the electronic properties of V2O3 thin films, revealing enhanced localization and potential metal-insulator transition effects.

Contribution

It provides a detailed theoretical analysis of substrate-induced modifications in V2O3 thin films, highlighting the impact of heterostructure interfaces on electronic states.

Findings

Enhanced localization of V 3d states near the interface

Possible induction of a metal-insulator transition

Substrate effects significantly alter electronic structure

Abstract

We apply density functional theory and the augmented spherical wave method to analyze the electronic structure of V2O3 in the vicinity of an interface to Al2O3. The interface is modeled by a heterostructure setup of alternating vanadate and aluminate slabs. We focus on the possible modifications of the V2O3 electronic states in this geometry, induced by the presence of the aluminate layers. In particular, we find that the tendency of the V 3d states to localize is enhanced and may even cause a metal-insulator transition.