Electronic properties of WC nano-compound: Compton spectroscopy and band structure calculations

We present the electronic properties of tungsten carbide (WC) nano-compound using the Compton scattering technique. We have measured the Compton profile (CP) of nano-powder using our 137Cs Compton spectrometer. To determine the theoretical CPs of WC nano-compound, we have employed linear combination of atomic orbitals (LCAO) with Hartree-Fock and density functional theory. Although all the LCAO-based calculations show similar agreement with the experiment, the second-order generalised gradient approximation gives a marginally better agreement with the measured CP data. Layered structures and slight over-lapping in energy bands show a small role of exchange and correlation potentials in case of WC nano-compound, which is in contrast to bulk WC.