Neutral defects in SrTiO3 studied with screened hybrid density functional theory

Fadwa El-Mellouhi, Edward Brothers, Melissa J. Lucero, Gustavo E. Scuseria

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

The properties of neutral defects in SrTiO3 are calculated using the screened hybrid density functional of Heyd, Scuseria, and Ernzerhof. The formation energies, the crystal field splittings affecting the SrTiO3 band structure, and the relaxation geometries around each defect are discussed. Oxygen vacancies introduced in SrTiO3 are 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 SrTiO3 gap are estimated without introducing any post hoc corrections, thus allowing a more reliable comparison with experiment.

Original languageEnglish
Article number135501
JournalJournal of Physics Condensed Matter
Volume25
Issue number13
DOIs
Publication statusPublished - 3 Apr 2013

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Density functional theory
density functional theory
Defects
defects
Electron mobility
energy of formation
Electrons
Oxygen vacancies
Conduction bands
electron mobility
Band structure
elongation
crystal field theory
proposals
Elongation
conduction bands
Crystals
Geometry
causes
oxygen

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)

Cite this

Neutral defects in SrTiO3 studied with screened hybrid density functional theory. / El-Mellouhi, Fadwa; Brothers, Edward; Lucero, Melissa J.; Scuseria, Gustavo E.

In: Journal of Physics Condensed Matter, Vol. 25, No. 13, 135501, 03.04.2013.

Research output: Contribution to journalArticle

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