Doping site identification in 112 iron pnictides through a first-principles core-electron spectroscopic study

Abstract

Density functional theory based first-principles core-electron spectroscopic studies on iron-based superconducting 112 materials are presented. The existence of an extra As zigzag chain structure along with Fe–As planes in 112 materials is emphasised. Doping on an As site belonging to a chain by Sb is found to enhance the superconducting transition temperature. This is also shown from calculations with enhanced density of states when doped on chain-As. Therefore, As site identification in 112 is crucial. Theoretically computed As K-edge absorption spectra of two different types of As atoms for Ca0.85La0.15FeAs2 show a distinctly different nature. The sensitivities of As K-edge absorption spectra in the presence and absence of the `core-hole effect' are presented for future possible identification of the same experimentally. In both cases absorption spectra contain several features, the origins of which are thoroughly described in terms of site projected density of states results.