Ab initio calculation of the structure factors and Compton profiles of cubic silicon carbide

Crystalline orbitals of cubic silicon carbide have been calculated at the H artree-Fock and density functional theory (local density approximation) lev els using the linear combination of atomic orbitals self-consistent-field m ethod as implemented in the CRYSTAL95 code. Charge density, structure facto rs and Compton profiles are deduced from the crystalline orbitals giving an accurate description of the electronic structure. Thermal motion has been included in the calculations of the charge density and structure factors, a nd its effect on the charge distribution at room temperature is discussed. The calculated Compton profile and reciprocal-form-factor anisotropies are similar to those characterizing semiconductors of the same family (silicon, diamond and cubic boron nitride) in contrast to previous calculations.