A self-consistent charge density-functional based tight-binding approach to the structural properties and relative stabilities of Si-terminated reconstructions of the (100) surface of the β-phase was analyzed. All of the low-energy surfaces were found to be semiconducting. For a wide range of growth conditions, a model with 2 x 3 periodicity had a low formation energy. Only in a Si-rich environment did a 3 x 2 structure become stable. The full-coverage (100) Si-terminated surface was stabilized by the formation of asymmetrical dimer rows. The assertion that no dimerization would occur for the 2 x 1 reconstruction could not be confirmed, although the obtained bond-lengths indicated a weaker Si-Si bonding than that which was usually obtained by semi-empirical methods.

Reconstructions of the Si-Terminated (100) Surface in β-SiC: a Theoretical Study. R.Gutierrez, M.Haugk, J.Elsner, G.Jungnickel, M.Elstner, A.Sieck, T.Frauenheim, D.Porezag: Physical Review B, 1999, 60[3], 1771-6