Comparative study of Si(001) surface structure and interatomic potentials in finite-temperature simulations

Laura Nurminen, David P. Landau, Antti Kuronen, Kimmo Kaski

    Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

    26 Sitaatiot (Scopus)

    Abstrakti

    We have performed a comparative study of three widely used classical many-body potentials for silicon (Stillinger-Weber, Tersoff-2, and Tersoff-3) in connection with finite-temperature simulations of the Si(001) surface. Large-scale constant-pressure Monte Carlo simulations are used to examine the reconstruction of the Si(001) surface, formation of antiphase boundaries, and defect structures such as dimer vacancies. The accuracy of the empirical potentials is compared with first-principles methods and with experimental results when possible. We find that good performance in the static limit (i.e:, at T = 0 K) does not ensure the suitability of the potential for finite-temperature simulations. The Stillinger-Weber potential is found to give the best overall performance.
    AlkuperäiskieliEnglanti
    Artikkeli035405
    Sivumäärä10
    JulkaisuPhysical Review B
    Vuosikerta67
    Numero3
    DOI - pysyväislinkit
    TilaJulkaistu - 2003
    OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

    Tutkimusalat

    • computer simulation
    • germanium
    • silicon
    • thin films

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