Jahn-Teller distortion and electronic st
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Jacques Weber; Hans Bill
📂
Article
📅
1977
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Elsevier Science
🌐
English
⚖ 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.