  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.
