Effect of Cation-Cation Correlation on Chemical Bond in Superionic Conductors α-AgI and α-CuBr(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
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概要
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The DV-Xα method is applied in a study of the electronic states of α-AgI and α-CuBr by making use of the model cluster M_4X_<15> (M=Ag, Cu; X=I, Br). By calculating the cation-cation distance dependence of the bond overlap population we have found that cation-anion bonding and cation-cation bonding are both covalent-like bonding, while anion-anion bonding is not covalent-like bonding. Especially, we have found that cation-anion bonding is strongly influenced by the cation-cation distance. From the result for the density of states, it has been comfirmed that the strength of the p-d hybridization between cation-d and anion-p orbitals is large for these orbitals in α-AgI and α-CuBr.
- 社団法人日本物理学会の論文
- 2007-01-15
著者
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Nakasone Kazunari
Department Of Physics And Earth Sciences University Of The Ryukyus
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Tomoyose Tomozo
Department of Physics, Division of General Education, Ryukyu University
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Kobayashi Michisuke
Department of Physics, Faculty of Science, Niigata University
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Tomoyose Tomozo
Department Of Physics And Earth Sciences University Of The Ryukyus
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Tomoyose Tomozo
Department Of Physice And Earth Science Ryukyu University
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Kobayashi Michisuke
Department Of Physice Nigata University
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SHIMOJI Nobuaki
Department of Physics and Earth Sciences, University of the Ryukyus
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Shimoji Nobuaki
Department Of Physics And Earth Sciences University Of The Ryukyus
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