Core Electron Spectroscopic Studies for 11-Fe-based Superconductors

Abstract

Electron energy loss near edge spectra (ELNES) has been calculated for two different Fe based superconducting material FeSe and FeTe using density functional theory (DFT). Fe K-edge absorption spectra consist of several features, origins of which are thoroughly described in light of partial density of states of constituent atoms. Here we have included "core-hole effect" and found drastic change in absorption spectra. Our results including core hole effect matches very well with experimental X-ray Absorption Near Edge Structure (XANES) results available in literature.