Interaction of Intercalated Li~+ Ions with Oxygen Vacancies in Rutile TiO_2

摘要

Point defects are known to affect transport properties of materials. The effect of oxygen vacancies on the diffusion of Li~+ ions in rutile TiO_2 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.