Electronic and optical properties of iron pyrite

We have computed for the first time the energy bands, density of states and Compton profiles of FeS2 using linear combination of atomic orbital approach. To interpret the theoretical Compton profiles, we have measured the first ever experimental Compton profiles along [1 1 0] and [1 0 0] directions using 100 mCi 241Am Compton spectrometer. The absolute profiles and the anisotropies in momentum densities are well explained by the hybridisation of Hartree–Fock scheme and density functional theory. In addition, to explore the utility of FeS2 in photovoltaics, we have also discussed the optical properties using full potential linearised augmented plane wave method.

Research highlights▶ First ever theoretical and experimental Compton profiles along with anisotropies in momentum densities. ▶ Computation of electronic properties using LCAO (for the first time) and FP-LAPW (with the latest gradient functionals). ▶ Optical properties (imaginary part of optical dielectric constants and absorption coefficients) and utility of FeS2 in solar cells.