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Updated: Dec 12, 2025
Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures
Published on: February 8, 2018
Influences of hole/electron-lattice coupling on phase transition between λ-Ti3O5and β-Ti3O5
Xiankai Fu1, Xiaowen Hao1, Wanqi Chen1
1Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), School of Material Science and Engineering, Northeastern University, Shenyang 110819, People's Republic of China.
Abstract:
The phase transition between λ-Ti3O5and β-Ti3O5is an intriguing process that can be driven in multiple ways. However, the phase transition has not been reasonably and universally analyzed in atomic-scale, because it is limited by experimental inaccessibility. Here, the nudged elastic band method, crystal orbital Hamiltonian population integral calculation, phonon calculation, and electron (or hole) doping calculation are used to investigate the phase transition between λ-Ti3O5and β-Ti3O5. The atomic displacement mode in the phase transition between the β-Ti3O5and λ-Ti3O5is provided, and a theory that the coupling between the lattice and excited electrons (or holes) is responsible for the phase transition between λ-Ti3O5and β-Ti3O5is established.
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