Electronic structure of ceramic CrSi2 and WSi2: Compton spectroscopy and ab-initio calculations

We report electron momentum densities of stable phases of transition metal disilicides CrSi2 (C40 hexagonal) and WSi2 (C11b body centered tetragonal) using a high energy 137Cs Compton spectrometer. To support the experimental investigations, we have computed theoretical Compton profiles, energy bands and density of states of both the isoelectronic compounds using density functional theory within linear combination of atomic orbitals. Theoretical calculations for the energy bands and density of states are performed for both the hexagonal and tetragonal phases of these silicides. In the tetragonal phase, both the silicides show metallic behavior. The hexagonal CrSi2 shows an energy gap (0.28 eV) between the valence band maximum at the L point and the conduction band minimum at the M point of the Brillouin zone, whereas the hexagonal WSi2 shows a semimetallic character. We have also scaled the experimental and theoretical profiles of the stable phases (hexagonal for CrSi2 and tetragonal for WSi2) on equal-valence-electron-density, which show more covalent character of WSi2 than that of CrSi2. The nature of bonding is in accordance with a present Mulliken's population analysis.

► Measured first ever Compton profiles (CPs) of stable phases of CrSi2 and WSi2.
► Computed momentum densities, energy bands and DOS using LCAO-DFT schemes.
► CPs are analyzed in term of EVED profiles and Mulliken's population.
► Discussed electronic properties of both ceramics in hexagonal and tetragonal phases.