Electronic structure, optical and X‐ray emission spectra in FeS₂

Abstract

Abstract The electronic structure, optical spectra, X‐ray emission (XE) and X‐ray absorption (XA) spectra of FeS 2 were investigated theoretically from first principles, using the fully relativistic Dirac LMTO band structure method in local density approximation (LDA). Theory produces correct semiconductor ground state in FeS 2 with the energy gap of E g = 0.9 eV in good agreement with the experimental data. Densities of valence states are analyzed and discussed. The origin of the optical, XA and XE spectra in the FeS 2 compound is examined. The calculated results are compared with available experimental data. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)