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

• Published in: Physica Status Solidi (b) Vol. 246; no. 2; pp. 411 - 416
• Main Authors: Antonov, V. N., Germash, L. P., Shpak, A. P., Yaresko, A. N.
• Format: Journal Article
• Language: English
• Published: Berlin WILEY-VCH Verlag 01.02.2009; WILEY‐VCH Verlag; Wiley-VCH
• Subjects: 71.15.Rf; 71.20.Be; 75.50.Cc; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Optical properties of bulk materials and thin films; Other interactions of matter with particles and radiation; Physics; Semiconductor compounds; Band structure; Energy gap; Semiconductor materials; Ground states; X-ray absorption spectra; Relativistic theory; Absorption spectra; X-ray emission spectra; Electronic density of states; Iron sulfide; Local density approximation; LMTO method
• ISSN: 0370-1972; 1521-3951
• DOI: 10.1002/pssb.200844356

The electronic structure, optical spectra, X‐ray emission (XE) and X‐ray absorption (XA) spectra of FeS2 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 FeS2 with the energy gap of Eg = 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 FeS2 compound is examined. The calculated results are compared with available experimental data. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)