Metal Insulator Transition of Cr doped V2O3 calculated by hybrid density functional

TL;DR

This study uses hybrid density functional calculations to accurately model the electronic structure and phase transitions of Cr-doped V2O3, revealing polaronic distortions and local strain effects.

Contribution

It demonstrates the effectiveness of the screened exchange hybrid functional in reproducing the electronic properties of all phases of V2O3, including Cr-doped variants.

Findings

Hybrid functional reproduces electronic properties of all phases.

Cr doping induces polaronic distortion and local strain.

Calculated band gap of 0.15 eV matches experimental data.

Abstract

The electronic structure of vanadium sesquioxide in its different phases has been calculated using the screened exchange (sX) hybrid functional. The hybrid functional reproduces the electronic properties of all three phases, the paramagnetic metal (PM) phase, the anti-ferromagnetic insulating phase, and the Cr-doped paramagnetic insulating (PI) phase. A fully relaxed supercell model of Cr-doped V2O3 has a polaronic distortion around the substitutional Cr atoms and this local strain drives the PI-PM transition. The PI phase has a calculated band gap of 0.15eV in good agreement with experiment.