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Jahn-Teller distortion and electronic structure of the O− center in CaF2: an MS Xα study

✍ Scribed by Jacques Weber; Hans Bill

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 381 KB
Volume: 52
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)80510-1

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✦ Synopsis

The O-ccntcr in CaFa is invcstisatcd by performing multiple scattcrirq Xa calculations on the (Ore)'-cluster. In agreement with cxpcrimcnt, a strong Jahn-Teller distortion of tctrqondl symmetry is prcdictcd. Finally the ground state electronic structure of the cluster is discussed.

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