Ab initio calculations of the electron structure of the compounds AgGaS2, CdGa2S4, InPS4 Original Research Article

Crystalline structures of the compounds in the row AgGaS2–CdGa2S4–InPS4 originate from the sphalerite structure with the gradual growth of the deficiency of metallic atoms from defect-free Ag4IGa4IIIS8 to □2IICd2IIGa4IIIS8 and further to □2IIIIn2III□2VP2VS8, where the symbol □ denotes a pseudovacancy. With the FEFF8 full multiple-scattering code, the local partial electron densities states of all atoms of all compounds investigated have been calculated. A comparison of the calculated electron densities with the experimental X-ray K- and L2,3-spectra of emission and absorption of sulfur and phosphorus shows good correspondence between the form and energy positions of the fine structure elements. For the compounds investigated there is no significant influence of the defectiveness of the crystalline lattice on the electron density of states.