Electronic structure of oxygen-deficient SrTiO3 and Sr2TiO4

Abstract

The conductive behavior of the perovskite SrTiO3 is strongly influenced by the presence of oxygen vacancies in this material, therefore the identification of such defects with spectroscopic methods is of high importance. We use density functional theory to characterize the defect-induced states in SrTiO3 and Sr2TiO4. Their signatures at the surface, the visibility for scanning tunneling spectroscopy and locally conductive atomic force microscopy, and the core-level shifts observed on Ti atoms in the vicinity of the defect are studied. In particular, we find that the exact location of the defect state (e.g., in SrO or TiO2 planes relative to the surface) are decisive for their visibility for scanning-probe methods. Moreover, the usual distinction between Ti3+ and Ti2+ species, which can occur near defects or their aggregates, cannot be directly translated in characteristic shifts of the core levels. The width of the defect-induced in-gap states is found to depend critically on the arrangement of the defects. This also has consequences for the spectroscopic signatures observed in so-called resistive switching phenomena.