Electronic properties and electron momentum density of monoclinic WO3

We present Compton profiles and Mulliken population (MP) data on charge re-organization of tungsten trioxide using pseudopotential approach within linear combination of atomic orbitals (LCAOs). Different exchange and correlation potentials to density functional theory (DFT) as embodied in the LCAO calculations have been validated using the first ever Compton profile measurement employing 20 Ci 137Cs source. The MP data have shown transfer of electrons from W sites which are found to be unevenly distributed among the non-equivalent six O atoms. The computed Compton profiles are found to be in reasonable agreement with the experimental data. Going beyond the LCAO calculations, energy bands, density of states (DOSs) and band gap are also reported using full potential augmented plane wave (FP-LAPW) method with DFT scheme. The FP-LAPW based partial and total DOS have also been discussed in terms of the MP data.

► Computed first ever Compton profiles (CPs) using LCAO with DFT. ► First measurement of Compton profile of WO3 using 137Cs source. ► Different exchange and correlation potentials have been validated using experiment. ► Analyzed accurate energy bands, DOS, nature of bonding, etc. using FP-LAPW. ► Dispersion of bands around EF depicted WO3 as a superconducting material.