Hartree-Fock calculations for crystalline Ne and LiF

Abstract

The self-consistent Hartree-Fock energy bands which are presented in this paper for LiF and Ne closely match Hartree-Fock energy bands reported by other groups for these compounds. The Hartree-Fock equilibrium lattice constant and bulk modulus for LiF are 3.972 \AA{} and 7.54 \ifmmode\times\else\texttimes\fi{} ${10}^{11}$ dyn/${\mathrm{cm}}^{2}$, as compared to the experimental values of 4.02 \AA{} and 6.71 \ifmmode\times\else\texttimes\fi{} ${10}^{11}$ dyn/${\mathrm{cm}}^{2}$. Hartree-Fock x-ray structure factors and directional Compton profiles in the impulse approximation are presented. The calculated x-ray structure factors of LiF agree with experiment to within 2%, while the calculated Compton profiles of LiF agree with experiment to within 3%.