Abstract
Molecular-dynamics (MD) simulations have been performed to determine the surface atomic configurations and surface energies for seven typical surfaces of \ensuremath{\beta}-SiC: (100), (110), and (111) starting from the bulk lattice configuration at the surface. No surface reconstruction is observed for the \ensuremath{\beta}-SiC(110) and (111) surfaces. A buckled structure on the nonpolar (110) surface is obtained with the relaxation perpendicular to the surface. The results for the Si- and C-terminated \ensuremath{\beta}-SiC(111) surface show that both the surface Si and C atoms relax inward. On the other hand, both the surface relaxation and a $(2\ifmmode\times\else\texttimes\fi{}1)$ reconstruction are obtained on the (100) surface. A detailed comparison with available experiments and other calculations is presented.
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