Electronic properties and Compton profiles of molybdenum dichalcogenides

We present the first ever experimental Compton profiles of molybdenum dichalcogenides (MoX2; X=S and Te) using 20 Ci 137Cs Compton spectrometer. To interpret our experimental data, we have computed the theoretical profiles, energy bands and density of states using linear combination of atomic orbitals method in the framework of density functional theory and its hybridisation with Hartree Fock. The energy bands and density of states using full potential linearised augmented plane wave method have also been computed. Both theories show the existence of the indirect band gap. In addition, the relative nature of bonding is explained in terms of equal-valence-electron-density profiles and valence band charge densities.