title: Stability, interaction and influence of domain boundaries in Ge/Si(111)-5 × 5.
abstract: We present a theoretical investigation of the influence of domain boundaries on the Ge/Si(111)-5 × 5 phase using both large-scale DFT simulations and an analytical model. It is shown that different boundary types modify the atomic and electronic structure of the adjoining 5 × 5 domains in very different ways. A simple theoretical model, that describes the energy interaction J between the boundaries and the 5 × 5 phase, is presented and the interaction energy decay J(x) ≈ x(-n) for different domain boundaries is estimated. Additionally, the influence of the boundaries on the atomic and electronic structure of adatoms in the parental 5 × 5 phase is analyzed and it is argued that the presence of domain boundaries may strongly affect not only the physical but also the chemical properties of the Ge/Si(111)-5 × 5 phase.
authors.affiliation: Institute of Physics, Academy of Sciences of the Czech Republic, Prague, Czech Republic.
authors.forename: Martin
authors.initials: M
authors.lastname: Ondráček
authors.forename: Pingo
authors.initials: P
authors.lastname: Mutombo
authors.forename: Zdeněk
authors.initials: Z
authors.lastname: Chvoj
authors.forename: Andrew G
authors.initials: AG
authors.lastname: Mark
authors.forename: Zdeňka
authors.initials: Z
authors.lastname: Chromcová
authors.forename: Alastair B
authors.initials: AB
authors.lastname: McLean
authors.forename: Pavel
authors.initials: P
authors.lastname: Jelínek