Dynamic Correlation between Superionic Coppers in \alpha-CuI
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概要
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We determine the instantaneous and simultaneous occupancy sites of the superionic coppers in \alpha-CuI by means of the first principles molecular dynamics method. The coppers are located at incommensurate sites in the periodic lattice potential. The covalent bonds exist between the nearest coppers and between the copper and its nearest iodine. The formation of the dynamic dimers is the origin of the conduction. The ionicities of the atoms depend on their locations. The average ionicities are Cu+0.28 and I-0.28. The incomplete electron transfer enables the atoms to form the covalent bonds between them. The superionic conductor \alpha-CuI is an intermediate electronic state between the ionic sodium chloride crystal and the covalent bonded zinc blend crystal with respect to both the ionicities and the average locations of the coppers.
- 2012-04-15
著者
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Tsumuraya Kazuo
School Of Science And Technology Meiji University
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Ohtsuka Takamitsu
School of Science and Technology, Meiji University, Kawasaki 214-8571, Japan
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OSHIHARA Hiroaki
School of Science and Technology, Meiji University, Kawasaki 214-8571, Japan
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Tomono Hidekazu
School of Science and Technology, Meiji University, Kawasaki 214-8571, Japan
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Tsumuraya Masato
School of Science and Technology, Meiji University, Kawasaki 214-8571, Japan
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Tsumuraya Kazuo
School of Science and Technology, Meiji University, Kawasaki 214-8571, Japan