Electronic structure of oxygen vacancies inSrTiO3andLaAlO3

• DOI: 10.1103/physrevb.86.155105
• Publication Date: 2012-10-03T13:09:32Z
• Authors: C. Mitra; C. Lin; J. Robertson; Alexander A. Demkov
• Keywords: 02 engineering and technology; 0210 nano-technology

The electronic structure of oxygen vacancies in bulk perovskite oxides SrTiO${}_{3}$ and LaAlO${}_{3}$ is studied using the Heyd, Scuseria, Ernzerhof (HSE) hybrid density functional. In vacancy defect introduces a localized state comprised $3{d}_{{z}^{2}}$ $4{p}_{z}$ orbitals adjacent Ti atoms. This results bound 0.7 eV below conduction band edge. For LaAlO${}_{3}$, creates deep 2.19 La 5$d$ Al 3$p$ states. We compute formation energies neutral V${}^{0}$ to be 6.0 8.3 eV, respectively.