Jahn-Teller distortion and electronic st
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Jacques Weber; Hans Bill
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Article
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1977
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Elsevier Science
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English
โ 381 KB
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.