Electronic phase transition and transport properties of Ti2O3

The band structure of Ti2O3 computed by means of density functional theory using the semi-local modified Becke-Johnson approximation essentially captures the semiconductor to semi-metallic transition. The temperature effects are modeled by the Ti-Ti bond distance variation, as revealed by the experiments. The low temperature phase of Ti2O3 is an indirect band gap insulator with band gap ≃0.14 eV, which transforms to a state with both hole and electron bands crossing the Fermi energy, with an increase in the c-axial Ti-Ti bond distance.150