Reconstruction models of cubic SiC surfaces

The current understanding of the relaxation and reconstruction of low-index cubic SiC surfaces, as it derives from first-principles calculations, is briefly reviewed in comparison with surface-sensitive experimental data. The calculated structural properties are obtained from ab initio total energy and grand canonical potential minimization in the framework of the local density and generalized gradient approximations of density functional theory. Characteristic surface structural properties are related to the surface electronic structure and to the ionicity of the underlying bulk crystal. For a number of cubic surfaces, there is good agreement between first-principles results and the data. In other cases, most noticeably for Si-terminated SiC(001) surfaces, there is still considerable Controversy with respect to the atomic and electronic structure in both experiment and theory.