Effect of Cation–Cation Correlation on Chemical Bond in Superionic Conductors α-AgI and α-CuBr

• DOI: 10.1143/jpsj.76.014701
• Publication Date: 2006-12-25T03:23:23Z
• Authors: Nobuaki Shimoji; Kazunari Nakasone; Tomozo Tomoyose; Michisuke Kobayashi
• Keywords: 0103 physical sciences; 01 natural sciences

The DV-Xα method is applied in a study of the electronic states α-AgI and α-CuBr by making use model cluster M 4 X 15 (M=Ag, Cu; X=I, Br). By calculating cation–cation distance dependence bond overlap population we have found that cation–anion bonding are both covalent-like bonding, while anion–anion not bonding. Especially, strongly influenced distance. From result for density states, it has been comfirmed strength p – d hybridization between cation– anion– orbitals large these α-CuBr.