Schottky defects in cubic lattice of SrTiO3 Original Research Article

Structural and electronic properties produced by formation of Schottky defects in cubic structure of SrTiO3 crystal are investigated by means of a quantum-chemical simulation based on the Hartree–Fock methodology. The occurrence of Sr partial Schottky defect (VSr+VO) and two types of Ti partial Schottky defects (VTi+2VO) is modeled using a supercell containing 135 atoms. Vacancy-induced changes in the positions of their neighboring atoms are analyzed in light of the computed electron density redistribution in the defective region of supercell. The observed local one-electron energy levels in the gap between the upper valence band and the conduction band can be attributed to the presence of anion and cation vacancies.