Effect of van der Waals interactions on the stability of SiC polytypes

Sakiko Kawanishi, Teruyasu Mizoguchi

    研究成果: Article査読

    8 被引用数 (Scopus)

    抄録

    Density functional theory calculations with a correction of the long-range dispersion force, namely, the van der Waals (vdW) force, are performed for SiC polytypes. The lattice parameters are in good agreement with those obtained from the experiments. Furthermore, the stability of the polytypes in the experiments, which show 3C-SiC as the most stable, is reproduced by the present calculations. The effects of the vdW force on the electronic structure and the stability of polytypes are discussed. We observe that the vdW interaction is more sensitive to the cubic site than the hexagonal site. Thus, the influence of the vdW force increases with decreasing the hexagonality of the polytype, which results in the confirmation that the most stable polytype is 3C-SiC.

    本文言語English
    論文番号175101
    ジャーナルJournal of Applied Physics
    119
    17
    DOI
    出版ステータスPublished - 2016 5月 7

    ASJC Scopus subject areas

    • 物理学および天文学(全般)

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