Core electron spectroscopic studies for 11 iron-based superconductors

Abstract

Using density functional theory (DFT)-based first principal calculations we have investigated the electron energy loss near edge spectra (ELNES) of two different iron-based superconducting material from 11 family (FeSe and FeTe). The origin of spectral features in Fe K-edge absorption spectra are thoroughly described in light of Fe/Se/Te atom projected partial density of states (PDOS). When include the “core–hole effect”, we found drastic change in absorption spectra. Our theoretically calculated results including core–hole effect agrees well with experimentally observed X-ray Absorption Near Edge Structure (XANES) data available in literature.