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The properties of neutral defects in SrTiO3 are calculated using the screenedhybrid density functional of Heyd, Scuseria, and Ernzerhof. The formationenergies, the crystal field splittings affecting the SrTiO3 band structure, andthe relaxation geometries around each defect are discussed. Oxygen vacanciesintroduced in SrTiO3 are found to cause a small tetragonal elongation of thelattice along the z-axis. The resulting conduction band minimum electroneffective masses deviate from the bulk values and support the proposal ofenhanced electron mobility along the direction of the compressive strain. Thelocations of the various defect bands within the SrTiO3 gap are estimatedwithout introducing any post hoc corrections, thus allowing a more reliablecomparison with experiment.

Neutral defects in SrTiO3 studied with screened hybrid density functional theory