Ab initio pseudopotential calculations for the geometry and electronic structure of Si(114)-c(2 x 2)

摘要

Ab initio pseudopotential calculations are performed to investigate the geometry, electronic structure and orbital characteristics of the high index Si(114)-c(2 x 2) surface. It is found that there are several states in and around the band gap of bulk silicon and that the surface is characterised by a small band gap of approximately 0.1 eV within the local density approximation.