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