A Compton scattering study of refractory niobium diborides

Isotropic Compton profile of NbB2 using 20 Ci 137Cs Compton spectrometer is compared with our theoretical profiles obtained from the density functional theory (DFT) within the first and the second order generalized gradient approximation (GGA) and the hybridization of Hartree–Fock and DFT. A good agreement between GGA based profiles and the experiment validates the applicability of second order GGA in momentum densities. Energy bands, density of states and real space analysis of the experimental profile show metallic character of NbB2.

► Experimental Compton profile (CP) of NbB2 is measured using 137Cs source.
► Experimental CP is compared with HF/DFT profiles.
► Real space analysis of CP is reported to check the metallic character of NbB2.
► Energy bands and density of states are also computed using HF/DFT schemes.