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

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

    Research output: Contribution to journalArticleScientificpeer-review

    26 Citations (Scopus)

    Abstract

    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.
    Original languageEnglish
    Article number035405
    Number of pages10
    JournalPhysical Review B
    Volume67
    Issue number3
    DOIs
    Publication statusPublished - 2003
    MoE publication typeA1 Journal article-refereed

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