Ab initio self-consistent calculations of the Compton profiles and polarizabilities of diamond and cubic boron nitride

• Published in: Journal of physics. Condensed matter 1998-01, Vol.10 (3), p.557-575
• Main Authors: Ayma, David, Rérat, Michel, Lichanot, Albert
• Format: Article
• Language: English
• Subjects: Chemical Sciences; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Exact sciences and technology; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; or physical chemistry; Other interactions of matter with particles and radiation; Physics; Theoretical and; X-ray scattering
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/10/3/009

Compton profiles, polarizabilities and related functions of diamond and cubic boron nitride have been investigated within the Hartree-Fock approximation and the density functional theory, calculated within the local density approximation and generalized gradient approximation, but without any explicit correlation correction for the Compton profiles. The correlation part already included in the standard uncorrected density functional theory is deduced from the comparison of the two types of calculation. The Compton profile and reciprocal-form-factor anisotropies, polarizability, dielectric constant and energy loss function of the two compounds are compared at the same level of accuracy. These properties are very close in spite of the rather different chemical bonds due to the charge transfer occurring in cubic boron nitride and gaps.