Composition dependent intrinsic defect structures in SrTiO₃.

Intrinsic point defect complexes in SrTiO3 under different chemical conditions are studied using density functional theory. The Schottky defect complex consisting of nominally charged Sr, Ti and O vacancies is predicted to be the most stable defect structure in stoichiometric SrTiO3, with a relatively low formation energy of 1.64 eV per defect. In addition, the mechanisms of defect complex formation in nonstoichiometric SrTiO3 are investigated. Excess SrO leads to the formation of oxygen vacancies and a strontium-titanium antisite defect, while a strontium vacancy together with an oxygen vacancy and a titanium-strontium antisite defect are produced in an excess TiO2 environment. Since point defects, such as oxygen vacancies and cation antisite defects, are intimately related to the functionality of SrTiO3, these results provide guidelines for controlling the formation of intrinsic point defects and optimizing the functionality of SrTiO3 by controlling nonstoichiometric chemical compositions of SrO and TiO2 in experiments.