Electronic structure of a neutral oxygen vacancy in SrTiO3

Article

关键词: DENSITY-FUNCTIONAL THEORY;    EFFECTIVE CORE POTENTIALS;    INTRINSIC POINT-DEFECTS;    INITIO HARTREE-FOCK;    AB-INITIO;    F-CENTERS;    MOLECULAR CALCULATIONS;    OPTICAL-ABSORPTION;    PEROVSKITE FAMILY;    FIRST-PRINCIPLES;   

DOI  :  10.1103/PhysRevB.68.224105

来源: SCIE

【 摘 要 】

The electronic structure of an isolated oxygen vacancy in SrTiO3 has been investigated with a variety of ab initio quantum mechanical approaches. In particular we compared pure density functional theory (DFT) approaches with the Hartree-Fock method, and with hybrid methods where the exchange term is treated in a mixed way. Both local cluster models and periodic calculations with large supercells containing up to 80 atoms have been performed. Both diamagnetic (singlet state) and paramagnetic (triplet state) solutions have been considered. We found that the formation of an O vacancy is accompanied by the transfer of two electrons to the 3d(z(2)) orbitals of the two Ti atoms along the Ti-Vac-Ti axis. The two electrons are spin coupled and the ground state is diamagnetic. New states associated with the defect center appear in the gap just below the conduction band edge. The formation energy computed with respect to an isolated oxygen atom in the triplet state is 9.4 eV.

【 授权许可】

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