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Electronic structure, optical and X‐ray emission spectra in FeS 2
Author(s) -
Antonov V. N.,
Germash L. P.,
Shpak A. P.,
Yaresko A. N.
Publication year - 2009
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200844356
Subject(s) - electronic structure , valence (chemistry) , spectral line , density functional theory , chemistry , electronic band structure , atomic physics , local density approximation , x ray , emission spectrum , band gap , absorption spectroscopy , semiconductor , physics , condensed matter physics , computational chemistry , optics , optoelectronics , quantum mechanics , organic chemistry
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)