Monte Carlo determination of heteroepitaxial misfit structures

J. Baker, Per-Anker Lindgård

    Research output: Contribution to journalJournal articleResearch


    We use Monte Carlo simulations to determine the structure of KBr overlayers on a NaCl(001) substrate, a system with large (17%) heteroepitaxial misfit. The equilibrium relaxation structure is determined for films of 2-6 ML, for which extensive helium-atom scattering data exist for comparison. The films are found to rumple with a periodicity in agreement with the diffraction peak positions, and with rumple magnitudes in agreement with those calculated from relative diffraction peak heights. Satellite peaks and streaks in the diffuse x-ray scattering are predicted.
    Original languageEnglish
    JournalPhysical Review B
    Issue number16
    Pages (from-to)R11137-R11140
    Publication statusPublished - 1996

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