X-ray emission and Mossbauer spectra and electronic structure of ScFe2Si2 and HfFe2S2compounds
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The valence band electronic structure of compounds with the HfFe2S2 crystal lattice type has been established for the first time based on X-ray emission spectroscopy measurements. Band structure and theoretical spectra of X-ray emission bands of atoms located in non-equivalent crystallographic positions are calculated by means of the LMTO method. A satisfactory agreement between theoretical and experimental data is achieved. As it can be seen from the performed calculations and experimental data, the s-states of Si hybridize with the p-states Sc (Hf) and Fe and are located at the bottom of valence band. Contribution of the s-symmetry electrons to the chemical bond is substantially different for Si atoms located in non-equivalent crystallographic positions. 57Fe Mossbauer absorption measurements confirm iron atoms occupying non-equivalent positions in the crystal lattice.
Keywords:ScFe2Si2 / HfFe2S2 / X-ray emission / Mossbauer spectra
Source:The Sixteenth Annual Conference YUCOMAT 2014: Programme and the Book of Abstracts, 2014, 93-93
- Belgrade : Materials Research Society of Serbia