Metal-insulator transition in V2O3 with intrinsic defects

Abstract

Vanadium sesquioxide (${\mathrm{V}}_{2}{\mathrm{O}}_{3}$) is a Mott insulator exhibiting a temperature-dependent metal-insulator transition (MIT) at 165 K accompanied by both a magnetic and structural transition. Although it is expected to be a metal under conventional band theory, electron interactions at low temperature cause it to behave like an insulator, making it difficult to accurately model its electronic properties with standard ab initio methods. As such, accurate theoretical assessments of the MIT with point defects requires special attention to the type of functionals used. In this study, we conclude that the $\mathrm{PBE}+U$ functional provides the best compromise between accuracy and efficiency in calculating the properties related to the MIT between low-temperature and high-temperature ${\mathrm{V}}_{2}{\mathrm{O}}_{3}$. We use this functional to explore the various influences that intrinsic point defects will have on the MIT in ${\mathrm{V}}_{2}{\mathrm{O}}_{3}$.