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Electronic structure op Cr4+ions in yttrium-aluminum garnet in the embedded cluster approximation

โœ Scribed by I. F. Bikmetov; A. B. Sobolev; V. A. Lobach; A. I. Mit'kovets; A. A. Stavrov; A. P. Shkadarevich

Publisher
Springer US
Year
1990
Tongue
English
Weight
325 KB
Volume
53
Category
Article
ISSN
0021-9037

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โœ N. C. Amaral; B. Maffeo; Diana Guenzburger ๐Ÿ“‚ Article ๐Ÿ“… 1983 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 655 KB

## Abstract Molecular orbital calculations are performed for clusters representing the CaF~2~, SrF~2~, and BaF~2~ ionic crystals. The discrete variational method is employed, with the Xฮฑ approximation for the exchange interaction; a detailed investigation of different models for embedding the clust