Abstract
Using density functional theory and model Hamiltonian analysis, we investigate the localized states induced by an oxygen vacancy in rutile TiO2. We identify two classes of localized states—the hybrid and the polaron. The hybrid state is caused by the orbital overlap between three Ti atoms next to a vacancy and is mainly derived from the Ti eg orbitals. The polaron state is caused by the local lattice distortion and is mainly composed of one particular t2g orbital from a single Ti atom. The first principles calculation shows that the polaron state is energetically favored, and the tight-binding analysis reveals the underlying connection between the bulk band structure and the orbital character of the polaron. The magnetic coupling between two nearby polaron states is found to be ferromagnetic. Using this picture, we analyze the results of recent theoretical calculations and experiments and discuss the connection to vacancies in SrTiO3.
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