Ab-initio Prediction of Site-Preference of Ba Atom in Si_<46> Clathrates
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概要
- 論文の詳細を見る
We calculate the formation energies of Ba atoms in the Si_<46> clathrates using the first principle pseudopotential method within the density functional formalism. The 6d sites are more stable than the 2a sites. The Si_<46> clathrate prefers to take full loading of Ba atoms.
- 理論物理学刊行会の論文
- 2000-04-28
著者
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NAGANO Takatoshi
Department of Periodontics and Endodontics, School of Dental Medicine, Tsurumi University
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Tsumuraya Kazuo
Department Of Mechanical Science And System Engineering School Of Science And Engineering Meiji Univ
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Eguchi Haruki
Department Of Mechanical Science And System Engineering School Of Science And Engineering Meiji Univ
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Eguchi Haruki
Research Laboratory Ishikawajima-harima Heavy Industries Co. Ltd. (ihi)
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Tsumuraya Kazuo
Department Of Mechanical Engineering Informatics School Of Science And Technology Meiji University
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Nagano Takatoshi
Department Of Mechanical Science And System Engineering School Of Science And Engineering Meiji Univ
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EGUCHI Haruki
Research Laboratory, Ishikawajima-Harima Heavy Industries, Co. Ltd. (IHI)
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NAGANO Takatoshi
Department of Mechanical Science and System Engineering (MESSE), School of Science and Engineering, Meiji University
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Tsumuraya Kazuo
Department of Mechanical Science and System Engineering, School of Science and Engineering, Meiji University
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