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The formation energies of oxygen vacancies and the migration barriers of oxygen in TiO2 with a rutile structure have been calculated by the projector augmented-wave method within the electron density… Click to show full abstract
The formation energies of oxygen vacancies and the migration barriers of oxygen in TiO2 with a rutile structure have been calculated by the projector augmented-wave method within the electron density functional theory. We have derived analytical expressions for the temperature-dependent diffusion coefficients along two crystallographic directions using Landman’s method and calculated the activation energies and the pre-exponential factor. The temperature-dependent diffusion coefficient is shown to be in good agreement with the experiment and with the results obtained previously by the statistical method. The influence of impurities on the diffusion properties of oxygen in the oxide is discussed.
Journal Title: Journal of Experimental and Theoretical Physics
Year Published: 2021
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