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

Sakiko Kawanishi, Teruyasu Mizoguchi

    Research output: Contribution to journalArticlepeer-review

    5 Citations (Scopus)

    Abstract

    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.

    Original languageEnglish
    Article number175101
    JournalJournal of Applied Physics
    Volume119
    Issue number17
    DOIs
    Publication statusPublished - 2016 May 7

    ASJC Scopus subject areas

    • Physics and Astronomy(all)

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