Compton scattering study and electronic properties of vanadium carbide: A validation of hybrid functional

In this paper, we have reported the isotropic Compton profile of VC measured using high energy (661.65 keV) γ-radiations from a 137Cs isotope. To compare the experimental momentum densities, we have also employed the linear combination of atomic orbitals (LCAO). In addition, energy bands, density of states and Fermi surface topology of VC have been computed using FP-LAPW and LCAO methods. It is seen that the LCAO with hybridization of density functional theory and Hartree–Fock (so called B3LYP) gives a better agreement with the present Compton profile experiment. This shows validation of an exact exchange part in hybrid density functional. On the basis of energy bands, we have discussed the microscopic origin for the anomalous behavior of hardness of VC. The relative nature of bonding in VC and NbC is also discussed in terms of valence charge densities and Mulliken′s population analysis. To establish the role of Compton profiles in computation of cohesive properties of refractory materials, we have also calculated for the first time the cohesive energy using the present experimental Compton profile and compared it with the existing data.