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Advanced Materials

First-Principles Studies on Novel Polar Oxide ZnSnO3; Pressure-Induced Phase Transition and Electric Properties

Authors

  • Masanobu Nakayama,

    Corresponding author
    1. Department of Materials Science and Engineering Graduate School of Engineering Nagoya Institute of Technology, Gokiso-machi Showa-ku, Nagoya City, Aichi 466-8555 (Japan)
    • Department of Materials Science and Engineering Graduate School of Engineering Nagoya Institute of Technology, Gokiso-machi Showa-ku, Nagoya City, Aichi 466-8555 (Japan).
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  • Masayuki Nogami,

    1. Department of Frontier Materials Graduate School of Engineering Nagoya Institute of Technology, Gokiso-machi Showa-ku, Nagoya City, Aichi 466-8555 (Japan)
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  • Masashi Yoshida,

    1. Department of Chemistry, Faculty of Science Gakushuin University, 1-5-1 Mejiro Toshima-ku, Tokyo 171-8588 (Japan)
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  • Tetsuhiro Katsumata,

    1. Department of Chemistry, Faculty of Science Gakushuin University, 1-5-1 Mejiro Toshima-ku, Tokyo 171-8588 (Japan)
    2. Department of Chemistry, Faculty of Science Tokai University, 1117 Kitakaname Hiratsuka-shi, Kanagawa 259-1292 (Japan)
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  • Yoshiyuki Inaguma

    1. Department of Chemistry, Faculty of Science Gakushuin University, 1-5-1 Mejiro Toshima-ku, Tokyo 171-8588 (Japan)
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Abstract

A novel polar oxide of ZnSnO3 with LiNbO3-type structure has been investigated using first-principles density functional theory. The calculated pressure dependence of the phase stability in the ternary Zn2+[BOND]Sn4+[BOND]O2− system confirms the experimental results and detailed mechanism of the pressure-induced phase transition (see Fig.). High spontaneous polarization of 56.9 °C cm−2 is calculated by the Berry-phase approach, and it is attributed to the large displacement of Zn2+ and its strong ionicity. Further improvement of the spontaneous polarization is suggested by enhancing the covalency of Sn4+ sites.

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