Nonmetal-Metal Transition in Expanded Selenium by the Spin Density Functional Method : Condensed Matter: Electronic Properties, etc.

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概要

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• The purpose of this paper is to investigate the electronic properties of expanded selenium (Se) near the liquid-vapor critical point by the spin density functional (SDF) method as well as by the density functional (DF) method both with the local density approximation (LDA) and the generalized gradient approximation (GGA). In any case of the four possible sets (DF+LDA, SDF+LDA, DF+GGA and SDF+GGA), our results show that, when some of Se-Se bonds are broken in the process of expanding the system, (1) the bonding levels go upward while the unti-bonding levels go downward for the weakened bonds, and then the energy difference between them is decreased, (2) the energetically smallest states become relatively lowered from the conduction anti-bonding bands, and then the anti-bonding states overlap with the valence lone-pair band, (3) expanded Se finally transforms from a nonmetal to a metal. In this metallic state, the local three-fold structure is formed between the terminal atom of the chain and the neighbor chain. When the system is expanded furthermore, the band width becomes reduced and the spin polarization takes place at the terminal atom of the chain. Further expanded Se transforms to a nonmetal. In the volume region of our interest, the calculated energy levels are the same for any of these four sets. Consequently, the mechanism we have proposed for nonmetal-to-metal transition of expanded Se remains intact even when the calculations are carried out in different methods.

• 社団法人日本物理学会の論文
• 2000-12-15

著者

• 大谷 寛明

  核融合科学研究所シミュレーション科学研究部新領域シミュレーション研究系:総合研究大学院大学物理科学研究科

• 大谷 寛明

  核融合科学研究所シミュレーション科学研究部

• 大谷 寛明

  核融合研

• Yamaguchi Tomohiko

  Department Of Chemical Systems National Institute Of Materials And Chemical Research (nimc)

• OHTANI Hiroaki

  Department of Phsics, Keio University

• YAMAGUCHI Toshio

  Department of Physics, Tokyo Women's Medical University

• YONEZAWA Fumiko

  Department of Phsics, Keio University

• Yonezawa F

  Department Of Physics Keio University

• Tsuyoshi Yamaguchi

  Faculty Of Engineering Shizuoka University

• Yamaguchi Takahide

  Department Of Physics Graduate School Of Science The University Of Tokyo

• Yamaguchi Toshihisa

  Department Of Applied Physics Chubu Institute Of Technology

• Yonezawa Fumiko

  Department Of Applied Physics Tokyo Institute Of Technology

• Yamaguchi Toshio

  Department Of Chemistry Faculty Of Science Fukuoka University

• Yamaguchi Toshio

  Department of Chemical Engineering, Tokyo University of Agriculture and Technology

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