Article

Electronic structure of a σ-FeCr compound.

Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, al. Mickiewicza 30, 30-059 Krakow, Poland.
Journal of Physics Condensed Matter (Impact Factor: 2.22). 06/2008; 20(23):235234. DOI: 10.1088/0953-8984/20/23/235234
Source: PubMed

ABSTRACT The electronic structure of a σ-FeCr compound in a paramagnetic state was calculated for the first time in terms of isomer shifts and quadrupole splittings. The former were calculated using the charge self-consistent Korringa-Kohn-Rostoker (KKR) Green's function technique, while the latter were estimated from an extended point charge model. The calculated quantities combined with recently measured site occupancies were successfully used to analyze a Mössbauer spectrum recorded at room temperature using only five fitting parameters namely background, total intensity, linewidth, IS0 (necessary to adjust the refined spectrum to the used Mössbauer source) and the QS proportionality factor. Theoretically determined changes of the isomer shift for the σ-FeCr sample were found to be in line with the corresponding ones measured on a α-FeCr sample.

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