Compton profile study and electronic properties of tantalum diboride

We have reported the first-ever experimental Compton profile (CP) of TaB2 using 20 Ci137Cs Compton spectrometer. To compare the experimental data, we have also computed the theoretical CPs using density functional theory (DFT) and hybridization of DFT and Hartree–Fock (HF) within linear combination of the atomic orbitals (LCAO) method. In addition, we have reported energy bands and density of states of TaB2 using LCAO and full potential-linearized augmented plane wave (FP-LAPW) methods. A real space analysis of CP of TaB2 confirms its metallic character which is in tune with the cross-overs of Fermi level by energy bands and Fermi surface topology. A comparison of equal-valence-electron-density (EVED) experimental profiles of isoelectronic TaB2 and NbB2 show more covalent (or less ionic) character of TaB2 than that of NbB2 which is in agreement with available ionicity data.

► Reported first-ever experimental Compton profile (CP) of TaB2. ► Interpreted experimental CP using theoretical CP within density functional theory. ► Analyzed equal-valence-electron-density experimental CPs of TaB2 and NbB2. ► Established metallic character by taking Fourier transform of experimental CP. ► Reported energy bands, DOS and Fermi surface of TaB2 using LCAO and FP-LAPW.