Electronic structure and charge transfer in 3C-and 4H-SiC

We utilized a local density functional potential, the linear combination of atomic orbital (LCAO) method, and the BZW procedure to study the electroni c structure of 3C- and 4H-SiC. We present the calculated energy bands, band -gaps, effective masses of n-type carriers, and critical point transition e nergies. There is good agreement between the calculated electronic properti es and experimental results. Our preliminary total energy calculations for 3C-SiC found an equilibrium lattice constant of a = 4.35 , which is in agre ement with the experimentally measured value of 4.348 . The calculated char ge transfers indicate that each silicon atom loses about 1.4 electrons that are gained by a carbon atom in both 3C- and 4H-SiC.