Multiple scattering Xcr calculations of the electronic strocture of Os0 4 are performed using various sets of atomic spheres radii. It is shown that the use Öf overlapping atomic spheres leads to a good agreement with photoelectron and eiectronic absorption spectra.
SCF MS Xα study of the electronic structure of Ax WO3 bronzes.
✍ Scribed by H. Chermette; G. Hollinger; P. Pertosa
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 474 KB
- Volume
- 86
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The mfluence of stoxhlometry and bond lengths on the iomzation cnerges of tungsten and oxygen states in A,WO3 compounds IS discussed. Computation 1s achieved by meansof the relatrvlstic SCF multlple scattering X-method applied to an octahedral cluster WO$6+")-embedded macublc crystal The ION& W4f level is compared to photaetectran spectra.
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