Neutral defects in SrTiO3 studied with screened hybrid density functional theory. Academic Article uri icon


  • The properties of neutral defects in SrTiO3are calculated using the screened hybrid density functional of Heyd, Scuseria, and Ernzerhof. The formation energies, the crystal field splittings affecting the SrTiO3band structure, and the relaxation geometries around each defect are discussed. Oxygen vacancies introduced in SrTiO3are found to cause a small tetragonal elongation of the lattice along the z-axis. The resulting conduction band minimum electron effective masses deviate from the bulk values and support the proposal of enhanced electron mobility along the direction of the compressive strain. The locations of the various defect bands within the SrTiO3gap are estimated without introducing any post hoc corrections, thus allowing a more reliable comparison with experiment.

published proceedings

  • J Phys Condens Matter

author list (cited authors)

  • El-Mellouhi, F., Brothers, E. N., Lucero, M. J., & Scuseria, G. E.

citation count

  • 17

complete list of authors

  • El-Mellouhi, Fedwa||Brothers, Edward N||Lucero, Melissa J||Scuseria, Gustavo E

publication date

  • January 2013