Abstract
Point defects are known to affect transport properties of materials. The effect of oxygen vacancies on the diffusion of Li+ ions in rutile TiO2 is investigated using an embedded cluster method. The calculated Li+ diffusion pathway in vacancy-containing lattice is similar to that found for the ideal lattice. However, vacancies strongly modify the shape of the Li+ potential energy surface and increase the diffusion activation energies by the factor of two.
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