Exact-exchange Hartree-Fock calculations for periodic systems. IV. Ground-state properties of cubic boron nitride.

Abstract

The linear-combination-of-atomic-orbitals self-consistent-field ab initio Hartree-Fock method previously presented [Int. J. Quantum Chem. 17, 501 (1980)] is here applied to cubic boron nitride. We use a minimal basis set to calculate total and binding energies, band structure, population analysis, x-ray factors, and directional Compton profiles. By referring to the results of previous calculations, we have been able to discuss the quality of the ground-state properties of the four isoelectronic compounds: graphite, diamond, and hexagonal and cubic boron nitride, as obtained in the same approximation and using the same computational technique.