Abstract
Ab initio density functional theory calculations, based on pseudopotentials and the plane-wave formalism, have been performed to investigate the equilibrium geometry, bonding, and electronic structure of the surface, characterized by three prominent surface features (dimers, tetramers, and rebonded atoms). Several surface states are found in and around the bulk band gap. Mixing of the orbitals of the rebonded atoms with those of the dimers leads to a small band-gap surface.
- Received 22 July 2003
DOI:https://doi.org/10.1103/PhysRevB.69.085303
©2004 American Physical Society