Oxygen vacancy in perovskite oxides: Electron structure calculation by the SCF Xα, SW technique
- 1 December 1995
- journal article
- calculations and-theory
- Published by Taylor & Francis in Radiation Effects and Defects in Solids
- Vol. 134 (1-4) , 75-77
- https://doi.org/10.1080/10420159508227186
Abstract
The electron structure of the oxygen vacancy in SrTiO3 has been computed for the first time in frames of the approach that does not use a basis. The SCF Xα SW technique is used for this purpose. The clusters considered have 4 coordination spheres included. A satisfactory agreement with experiment is obtained for the cluster modeling the ideal crystal. It is found that the lowest unoccupied state of the cluster modeling the double-charged oxygen vacancy V++ o is of the alg symmetry, and it is localized in the sphere of vacant site for 34%, in cation spheres -for 20%. The potential reaches its maximum value in the vicinity of vacancy center. It means that a strong localization of an alg-state in the vicinity of V++ o is possible only due to the multiple scattering of the electron wave at the nearest neighbors. Perovskite, oxygen vacancy, electronic structure.Keywords
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