First-principles molecular-dynamics study of the (0001) surface

G. Rignanese, Alessandro De Vita, J. Charlier, X. Gonze, Roberto Car

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124 Scopus citations

Abstract

We present an ab initio investigation of the structural and electronic properties of the (0001) (Formula presented) surface. Five different models of this surface are generated by cleavage of the bulk followed by atomic relaxation and constant-temperature molecular dynamics. The most favorable reconstruction presents an unexpected densification of the two uppermost layers of (Formula presented) tetrahedral units, with three-membered and six-membered rings that do not exist in bulk (Formula presented) The electronic density of states for this surface is very similar to the bulk one, except for a typical feature of (Formula presented) under pressure, namely the disappearance of the gap between Si-O bonding and O (Formula presented) nonbonding states.

Original languageEnglish (US)
Pages (from-to)13250-13255
Number of pages6
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume61
Issue number19
DOIs
StatePublished - Jan 1 2000
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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