Ab InitioCalculation of the Structure Factors and Compton Profiles of Cubic Silicon Carbide

Abstract

Crystalline orbitals of cubic silicon carbide have been calculated at the Hartree–Fock and density functional theory (local density approximation) levels using the linear combination of atomic orbitals self-consistent-field method as implemented in the CRYSTAL95 code. Charge density, structure factors 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, and 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.