Relativistic effect on the bistability of Bi {012} nanofilms

Hiroki Kotaka, Fumiyuki Ishii, Mineo Saito, Keisuke Sawada, Yuki Uramoto, Tadaaki Nagao, Shin Yaginuma

    研究成果: Article査読

    抄録

    We perform fully-relativistic first-principles calculations on Bi{012}films which are stable when the film thickness is very small. We find that the 2ML free-standing film has bistability, i,e, the two top atoms are buckled in one geometry and they are nearly flat in the other geometry. The calculated amplitude of the buckling in the buckled structures is 0.17 Åwhereas the amplitude is 0.41 Å when the spin-orbit interaction (SOI) is not included in the calculation. Furthermore, the bond lengths between the top and the second top atoms in the buckled structure are alternant when the SOI is included in the calculation. Therefore, the SOI has a significant effect on the geometry. The total energy difference between the two structures is less than 1 meV. Therefore, we expect that one of the two structures appears depending on circumstance such as the interaction between the substrate and the film.

    本文言語English
    ページ(範囲)13-16
    ページ数4
    ジャーナルe-Journal of Surface Science and Nanotechnology
    7
    DOI
    出版ステータスPublished - 2009 1 10

    ASJC Scopus subject areas

    • バイオテクノロジー
    • バイオエンジニアリング
    • 凝縮系物理学
    • 材料力学
    • 表面および界面
    • 表面、皮膜および薄膜

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