Core Electron Spectroscopic Studies for 11-Fe-based Superconductors

TL;DR

This study uses density functional theory to analyze electron energy loss spectra of FeSe and FeTe, revealing how core-hole effects influence absorption features and aligning well with experimental XANES data.

Contribution

It provides a detailed theoretical analysis of Fe K-edge spectra in Fe-based superconductors, highlighting the importance of core-hole effects for accurate spectral predictions.

Findings

Core-hole effects significantly alter absorption spectra.

Theoretical spectra match well with experimental XANES data.

Detailed interpretation of spectral features based on partial density of states.

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.