Calculations of electronic states in perovskite-type oxide by the DV-X{alpha} method: The effects of oxygen defects
Journal Article
·
· Journal of Solid State Chemistry
- Nissan Research Center, Yokosuka (Japan); and others
The effects of oxygen defects on the electronic states in the perovskite-type oxide, SrCoO{sub 3-{delta}}, were investigated by the DVX{alpha} molecular orbital method. The oxygen-defect model was constructed on the basis of the brownmillerite-type structure. The authors calculated four kinds of cluster models, corresponding to {delta}=0, 1/6, 1/3, and 1/2. The calculated energy of the O1s state in SrCoO{sub 3-{delta}} splits into two levels with the energy difference of 2 eV, which is consistent with the experimental results in La{sub 1-x}Sr{sub x}CoO{sub 3-{delta}} by X-ray photoelectron spectroscopy.
- OSTI ID:
- 237555
- Journal Information:
- Journal of Solid State Chemistry, Vol. 119, Issue 1; Other Information: PBD: Oct 1995
- Country of Publication:
- United States
- Language:
- English
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