Electron correlation in oxygen vacancy in SrTiO3.

Oxygen vacancies are an important type of defect in transition metal oxides. In SrTiO3 they are believed to be the main donors in an otherwise intrinsic crystal. At the same time, a relatively deep gap state associated with the vacancy is widely reported. To explain this inconsistency we investigate the effect of electron correlation in an oxygen vacancy (OV) in SrTiO3. When taking correlation into account, we find that the OV-induced localized level can at most trap one electron, while the second electron occupies the conduction band. Our results offer a natural explanation of how the OV in SrTiO3 can produce a deep in-gap level (about 1 eV below the conduction band bottom) in photoemission, and at the same time be an electron donor. Our analysis implies that an OV in SrTiO3 should be fundamentally regarded as a magnetic impurity, whose deep level is always partially occupied due to the strong Coulomb repulsion. An OV-based Anderson impurity model is derived, and its implications are discussed.