Abstract
The effect of some transition metals and elements of IIIA and IVA groups on the oxygen diffusion coefficient in TiO2 with rutile structure is studied by the projector augmented-wave method. We estimate a change in the formation enthalpy of TiO2 and the O vacancy formation energy due to doping. The impurities provided an increase of the O vacancy formation energy in oxide and migration barriers for the O diffusion are determined. The calculated O diffusion coefficient in undoped and doped TiO2 is found in agreement with the experiment.
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CITATION STYLE
Bakulin, A. V., Elfimov, B. M., Matiskina, E. V., & Kulkova, S. E. (2020). Impurity influence on oxygen diffusion in TiO2. In AIP Conference Proceedings (Vol. 2310). American Institute of Physics Inc. https://doi.org/10.1063/5.0034203
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