Structural distortions in vanadium sesquioxide (V₂O₃)

Vanadium Sesquioxide (V₂O₃) has attracted large attention mainly because of its prototypical Mott insulating behaviour with negative (chemical) pressure/Chromium doping. Besides trying to shed some light on details of this transition, this contribution is primarily aimed at the structural distortions that accompany the electronic phase diagram. These are especially important near the transition to the low-temperature (T < 140 K) antiferromagnetic insulating phase, as well as in a recently discovered high-pressure monoclinic metallic phase. The relation and concurrence of the former with the antiferromagnetic ordering is investigated theoretically, which also has consequences for the appearance of the high-pressure phase. Formalisms applied for this purpose are combinations of traditional electronic structure formalisms and DFT+-like approaches.