Momentum densities and Compton profiles of diamond, silicon and silicon carbide

Abstract

Momentum densities and Compton profiles were calculated for the tetrahedral semiconductors diamond, silicon carbide and silicon, making use of approximate Hartree-Fock-Slater crystal wavefunctions. Reasonable agreement is found with available experimental data and also with the calculations of Wepfer, et al. (1974) on diamond. Anisotropies of momentum densities and Compton profiles are analysed by means of spherical harmonic expansions. Although the spherical components are remarkably similar when scaled according to lattice momentum 2 pi /a, the anisotropic components of the three crystals show distinctive features.