Structural, electronic, and vibrational properties of Si(111)-2×1 from ab initio molecular dynamics

F. Ancilotto, W. Andreoni, Annabella Selloni, Roberto Car, M. Parrinello

Research output: Contribution to journalArticle

142 Scopus citations

Abstract

We present the results of an ab initio molecular-dynamics study of the Si(111) surface at low temperatures. Our findings for the equilibrium structure confirm the Pandey (2×1) chain model and are in very good agreement with both low-energy electron diffraction and medium-energy ion-scattering data, showing in particular a large buckling of the surface chains. We describe the dynamical path followed during the reconstruction from the ideal bulk-terminated surface, which is found to be unstable. The phonon spectrum, which is calculated ab initio for the first time, shows well-defined surface modes at frequencies close to the measured values.

Original languageEnglish (US)
Pages (from-to)3148-3151
Number of pages4
JournalPhysical Review Letters
Volume65
Issue number25
DOIs
StatePublished - Jan 1 1990
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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