The Semiconductor-Metal Transition in the Liquid In2Te3 Studied by ab initio Molecular-Dynamics Simulations

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  • Goto Ryuichi
    Faculty of Integrated Arts and Sciences, Hiroshima University
  • Shimojo Fuyuki
    Department of Physics, Faculty of Science, Kumamoto University
  • Hoshino Kozo
    Faculty of Integrated Arts and Sciences, Hiroshima University

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  • Semiconductor Metal Transition in the Liquid In2Te3 Studied by ab initio Molecular Dynamics Simulations
  • The Semiconductor–Metal Transition in the Liquid In<sub>2</sub>Te<sub>3</sub>Studied by<i>ab initio</i>Molecular-Dynamics Simulations

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Abstract

The temperature dependence of the electronic states of the liquid In2Te3 mixtures is studied by ab initio molecular-dynamics simulations. To clarify the microscopic mechanism of the semiconductor–metal transition in the liquid In2Te3, 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 In2Te3.

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