Electronic properties and momentum densities of tin chalcogenides: Validation of PBEsol exchange-correlation potential

We report Compton profiles of SitS and SnTe at a momentum resolution of 0.34 au. using a 20 Ci Cs-137 Compton spectrometer. To compare our experimental data, we have also computed the theoretical Compton profiles using density functional theory within linear combination of atomic orbitals ([CAD) method. To interpret the relative nature of bonding in these compounds, we have scaled the experimental and theoretical Compton profiles on equal-valence-electron-density (EVED). On the basis of EVED profiles, it is seen that SnTe shows more covalent character than SnS. To rectify he substantial disagreement between experimental and theoretical band gaps, we have also presented the energy bands and density of states of both the compounds using full-potential linearized augmented plane wave method (FP-LAPW) including spin-orbit interaction within the PBEsol exchange-correlation potential. (C) 2015 Elsevier B.V. All rights reserved.