期刊
OPTICAL MATERIALS
卷 35, 期 11, 页码 1932-1940出版社
ELSEVIER
DOI: 10.1016/j.optmat.2012.12.007
关键词
Cerium; Ce3+; 4f; 5d; D-2; Oxides
资金
- Ministerio de Economia y Competitivad, Spain (Direccion General de Investigacion y Gestion del Plan Nacional de I+D+I) [MAT2011-24586]
The effects of the first coordination shell geometry of the trivalent Cerium ion (Ce3+) on its 4f and 5d levels in Ce-doped oxides with a D-2 8-fold site, like garnets, are studied with embedded cluster, wave function based ab initio methods. The only deformations of a D-2 CeO8 moiety that are found to shift the lowest 4f -> 5d transition to the red (longer wavelengths) are the symmetric Ce-O bond compression and the tetragonal symmetric bond bending. In a first approximation, the lowest 5d level of Ce3+ in garnets can be understood as resulting from the cubic E-g level with a strong E-g x e(g) Jahn-Teller coupling. These results are analyzed in terms of 5d - 4f centroid energy differences and ligand field stabilizations. The splittings of the upper 5d levels and of the 4f levels are also discussed. (C) 2012 Elsevier B.V. All rights reserved.
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