Modeling of 3C-SiC(1 0 0) using the BFS method for alloys

The Bozzolo–Ferrante–Smith (BFS) method for alloys is extended to elemental semiconductors, and in this introductory work, to 3C-SiC(1 0 0) surfaces. In spite of the differences between metallic systems and semiconductors, the formulation of the BFS method for metallic alloys remains unaltered, thus providing a computationally simple and physically sound tool to deal with semiconductors. First-principles methods are used for the determination of the parameters of Si, C and SiC. These are fully transferable and applicable to any surface problem dealing with the 3C-SiC structure. Basic features regarding the surface energy and structure of Si, C and 3C-SiC are determined and compared to experiment.