Modeling of the b-SiC 001/ 3=2/ surface reconstruction

We calculate the total energies, geometries and electronic structure for two competing models of the silicon-rich 3=2. reconstruction of the b-SiC 001.surface. In order to compare the energies, some value of the chemical potential of silicon atoms must be assumed. For most reasonable assumptions, we find that the Yan–Semond YS. model is favoured. This model also gives a highest occupied surface state whose dispersion characteristics match photoemission experiments. q2000 Elsevier Science B.V. All rights reserved.