Compton profiles of MoP and WP: Validation of second order generalized gradient approximation

Recently, Zhao and Truhlar (J. Chem. Phys. 128, 184109, 2008) have constructed second order generalized gradient approximation (SOGGA) within the density functional theory. The authors have successfully tested the performance of SOGGA by computing lattice constants, cohesive energies, bond distances and few energetic quantities of different solids and molecules. In this paper, to establish the usefulness of SOGGA in deducing the momentum densities, we have compared our experimental Compton profiles of MoP and WP with those computed using GGA and SOGGA within density functional theory. It is seen that SOGGAPBE based Compton profiles of both the samples are in better agreement with the corresponding experimental data than those derived from BPBE-GGA. In addition, energy bands, density of states and relative nature of bonding in both the phosphides is explained in terms of equal-valence-electron-density profiles and Mulliken’s population analysis.

► Computed first ever Compton profiles using GGA and recently developed SOGGA. ► Revealed the applicability of SOGGA in computation of momentum densities. ► First time measurements of Compton profiles of MoP and WP using 241Am source. ► Analyzed the energy bands, density of states, nature of bonding, etc.