Rebonded SB step model of Ge/Si(1 0 5)1 × 2: A first-principles theoretical study

T. Hashimoto, Y. Morikawa, Y. Fujikawa, T. Sakurai, M. G. Lagally, K. Terakura

    Research output: Contribution to journalArticlepeer-review

    32 Citations (Scopus)


    Atomic structures for the Ge/Si(1 0 5) surface were investigated using density functional theory calculations. A new structural model which includes rebonded SB steps turned out to be energetically more favorable than the currently accepted one with non-bonded SB steps. Structure optimization shows large relaxation of dimers at the rebonded S(B) steps and causes significant charge redistribution among dangling bonds, leading to excellent agreement between theoretical and experimental STM images.

    Original languageEnglish
    Pages (from-to)L445-L450
    JournalSurface Science
    Issue number3
    Publication statusPublished - 2002 Aug 1


    • Density functional calculations
    • Germanium
    • Scanning tunneling microscopy
    • Silicon
    • Surface relaxation and reconstruction

    ASJC Scopus subject areas

    • Condensed Matter Physics
    • Surfaces and Interfaces
    • Surfaces, Coatings and Films
    • Materials Chemistry


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