Ab initio calculation of the structural and electronic properties of the SiC (100) Surfaces

In this work, we have calculated ab initio the structural and electronic properties of both the Cand Si-terminated SiC (100) surfaces in the c(2!2) and (2!1) reconstruction patterns, respectively. Based on our results, we found that the Si-terminated surfaces is dominated by weak bonded Si-dimers, which is stabilized only at Si-rich conditions, leading to a (3!2) or more complex reconstruction patterns, as verified experimentally. Also, our results show that the C-terminated surfaces is characterized by strong triply-bonded C-dimers, in a c(2!2) reconstruction pattern, which consists of C2 pairs over Si bridge sites, which is consistent with the experimental results. q 2005 Elsevier Ltd. All rights reserved.