Article ID Journal Published Year Pages File Type
1607443 Journal of Alloys and Compounds 2016 5 Pages PDF
Abstract
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
Related Topics
Physical Sciences and Engineering Materials Science Metals and Alloys
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