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 language||English (US)|
|Number of pages||6|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - 2000|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics