ABSTRACT
(Cu/Ag)GaS2 are technologically important chalcopyrite semiconductors for their large birefringence coefficients. Their use in the non-linear optics is mostly due to the presence in the crystallographic structure of different cations that characterise their non-cubic phase. In this work we compare the theoretical ab-initio results obtained in full-potential FLAPW method with very refined experimental data obtained with accurate X-ray analysis. In particular we focus our attention on the electronic distribution along the significative bonding direction connecting the three atoms.
