A self-consistent charge density-functional based tight-binding approach was used to examine the structural properties and relative stabilities of Si-terminated reconstructions of the (100) surface of the β phase. All of the low-energy surfaces were found to be semiconducting. A model with 2 x 3 periodicity had a low formation energy for a wide range of growth conditions. The 3 x 2 structure became stable only in a Si-rich environment.

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