Abstract
We calculate the total energies, geometries and electronic structure for two competing models of the silicon-rich (3×2) reconstruction of the β-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.
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