Electronic structure of the Si(100)c(4×2) andp(2×2) surfaces

We present a theoretical study of the geometric and electronic structures of the Si(100) surface. The calculations are performed at the parametrized tight-binding molecular-dynamics level using a computation cell consisting of five surface layers with 32 atoms on each layer. The p(2×{}2) and c(4×{}2) surfaces are found to be equally likely to have ground-state structures. The surface states are determined based on the optimized geometric structure of p(2×{}2) and c(4×{}2). The results are compared with available experimental data and previous calculations.