Abstract
The phase transition between λ-Ti3O5 and β-Ti3O5 is 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-Ti3O5 and β-Ti3O5. The atomic displacement mode in the phase transition between the β-Ti3O5 and λ-Ti3O5 is provided, and a theory that the coupling between the lattice and excited electrons (or holes) is responsible for the phase transition between λ-Ti3O5 and β-Ti3O5 is established.
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