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Title: Electronic structure of a neutral oxygen vacancy in SrTiO3
Author: Ricci, Davide
Bano, Giuseppe
Pacchioni, Gianfranco
Illas i Riera, Francesc
Keywords: Estructura electrònica
Teoria del funcional de densitat
Electronic structure
Density functional theory
Issue Date: 2003
Publisher: The American Physical Society
Abstract: 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(z2) 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.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i
It is part of: Physical Review B, 2003, vol. 68, núm. 22, p. 224105-1-224105-9
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ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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