The Relationship between the Metal-Nonmetal Transition and the Coordination Number in Divalent Systems
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概要
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In order to clarify the relationship between the metal-nonmetal (M-NM) transition and the atomic configuration of divalent systems in the supercritical region, we concentrate attention on the interatomic distance and the coordination number of the constituent atoms. We calculate the electronic structures of divalent systems using various nearest-neighbor distances r_1 and atomic configurations, such as an fcc (the coordination number N_1 is 12), bcc(8), simple cubic(6) and diamond(4) crystal by the density functional theory. From the results of our calculations, we show that the nearest-neighbor distance at which the band gap disappears is different for the different coordination number. This indicates that for the occurrence of the M-NM transition in a divalent system accompanying the reduction of the density, the decrease of the coordination number plays an essential role.
- 理論物理学刊行会の論文
- 2000-04-28
著者
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Yonezawa F
Department Of Physics Keio University
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Okumura H
Keio Univ. Yokohama
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Okumura Hisashi
Department Of Physics Keio University
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Yonezawa Fumiko
Department Of Applied Physics Tokyo Institute Of Technology
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SUEYOSHI Hidenori
Department of Physics, Keio University
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Sueyoshi Hidenori
Department Of Physics Keio University
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OKUMURA Hisashi
Department of Physics, Keio University
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