A Compton scattering study of refractory niobium diborides

Abstract: 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. [Copyright &y& Elsevier]