Evidence for bandwidth-control metal-insulator transition in Ti3O5

[Display omitted] The phase transition between lambda-Ti3O5 and beta-Ti3O5 can be driven by light irradiation, pressure, heat or electrical current, so it has broad application prospects in many fields. In this paper, the electronic and atomic structures of lambda-Ti3O5 and beta-Ti3O5 are calculated...

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Bibliographic Details
Published in:Computational materials science 2020-02, Vol.173, p.109435, Article 109435
Main Authors: Fu, Xian-Kai, Yang, Bo, Chen, Wan-Qi, Jiang, Zhong-Sheng, Li, Zong-Bin, Yan, Hai-Le, Zhao, Xiang, Zuo, Liang
Format: Article
Language:English
Subjects:
Bandwidth-controlled transition
Crystal structure
Phase transformation
Simulation and modelling
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Summary:[Display omitted] The phase transition between lambda-Ti3O5 and beta-Ti3O5 can be driven by light irradiation, pressure, heat or electrical current, so it has broad application prospects in many fields. In this paper, the electronic and atomic structures of lambda-Ti3O5 and beta-Ti3O5 are calculated using first principle method, and the metal-insulator phase transition between lambda-Ti3O5 and beta-Ti3O5 is investigated. The study found that beta-Ti3O5 is Mott-Hubbard insulator. Through the analysis of the arrangement of atoms of lambda-Ti3O5 and beta-Ti3O5 crystal structures, we found that the metal-insulator transition between lambda-Ti3O5 and beta-Ti3O5 conforms to the bandwidth-controlled transition.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2019.109435