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Influence of structural distortions on the electronic structure and optical spectra of CaMoO4, SrMoO4, and MoO3

✍ Scribed by A. L. Ivanovskii; V. P. Zhukov; V. K. Slepukhin; V. A. Gubanov; G. P. Shveikin


Book ID
104923660
Publisher
SP MAIK Nauka/Interperiodica
Year
1981
Tongue
English
Weight
503 KB
Volume
21
Category
Article
ISSN
0022-4766

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✍ T.A. Sasaki; K. Kiuchi πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science 🌐 English βš– 474 KB

Electronic structures of Moo2 (4d2) and molybdatc (4d") are calculated by the discrete-variational Xa method employing [hlo20101'F and [hl004]~-clusters. The calculations indicate that the hlo-0 bond is more covalent in the molybdatc than in hloO2. Lcvcl swucturcs for the valence band region arc in