Structural and Electronic Properties of Liquid Arsenic Sulfide at High Temperatures : Ab Initio Molecular-Dynamics Simulations(Condensed Matter : Structure, Mechanical and Thermal Properties)

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概要

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• The temperature dependences of the structural and electronic properties of liquid As_2S_3 are investigated by means of ab initio molecular-dynamics simulations. It is shown that the three-dimensional network structure is transformed into a two-fold chain-like structure with increasing temperature, as was seen in the liquid As_2Se_3. We discuss the microscopic mechanism of the charge transfer from sulfur to arsenic atoms accompanied with the semiconductor-metal transition in these liquid mixtures.

• 社団法人日本物理学会の論文
• 2005-02-15

著者

• Kozo Hoshino

  Graduate School Of Integrated Arts And Sciences Hiroshima University

• Hoshino Kozo

  Faculty Of Integrated Arts And Sciences Hiroshima University

• Shimojo Fuyuki

  Department Of Physics Faculty Of Science Kumamoto University

• Shimojo F

  Hiroshima Univ. Higashi‐hiroshima Jpn

• Shimojo Fuyuki

  Graduate School Of Science And Technology Kumamoto University

• Hoshino Kozo

  Faculty Of Engineering Niigata University

• Hoshino K

  Japan Atomic Energy Res. Inst. Ibaraki Jpn

• ZEMPO Y.

  Sumitomo Chemical

• Zempo Yasunari

  Sumitomo Chemical

• Kawashima H

  Electrotechnical Laboratory Tsukuba

• Kawashima H

  Japan Atomic Energy Res. Inst. Ibaraki Jpn

• 下條 冬樹

  Kumamoto Univ. Kumamoto

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