J Cieslak et al 2008 J. Phys.: Condens. Matter 20 235234 doi:10.1088/0953-8984/20/23/235234
J Cieslak1,3, J Tobola1, S M Dubiel1, S Kaprzyk1, W Steiner2 and M Reissner2
Show affiliationsThe 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.
71.20.Be Transition metals and alloys
76.80.+y Mössbauer effect; other γ-ray spectroscopy
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Issue 23 (11 June 2008)
Received 28 January 2008, in final form 2 April 2008
Published 9 May 2008
J Cieslak et al 2008 J. Phys.: Condens. Matter 20 235234
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