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.