The Semiconductor-Metal Transition in the Liquid In_2Te_3 Studied by ab initio Molecular-Dynamics Simulations (Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)

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概要

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• The temperature dependence of the electronic states of the liquid In_2Te_3 mixtures is studied by ab initio molecular-dynamics simulations. To clarify the microscopic mechanism of the semiconductor-metal transition in the liquid In_2Te_3, we calculated the total and the partial densities of states, the gross charges, the overlap populations and the maximally localized Wannier functions. We showed from these results that In atoms have fourfold coordination at lower temperatures, while, at higher temperatures, fourfold-coordinated In atoms decrease and that accompanying with this structural change, partially-filled non-bonding states are generated around the twofold-coordinated In and Te atoms, which cause the metallic state of the liquid In_2Te_3.

• 社団法人日本物理学会の論文
• 2004-04-15

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

• GOTO Ryuichi

  Faculty of Integrated Arts and Sciences, Hiroshima University

• Goto Ryuichi

  Faculty Of Integrated Arts And Sciences Hiroshima University:(present Address)the Japan Research Ins

• 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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