Abstract
With the aim of calibrating Mössbauer spectroscopic measurements, the electron contact density was calculated on the Fe nuclear position in various iron compounds. The full-potential augmented-plane waves plus local orbitals (APW+lo) method within the local-density approximation was used, considering different approximations for the exchange and correlation potential. By comparison with experimental 57Fe Mössbauer data, the calibration constant α relating measured isomer shifts to the electron contact density was derived. An isomer shift calibration constant α = − 0.251 a.u.3 mm s − 1 has been obtained.
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Mudarra Navarro, A.M., Torres, C.E.R. & Errico, L.A. Calibration of the isomer shift of the 14.4 keV transition of 57Fe. Hyperfine Interact 202, 117–121 (2011). https://doi.org/10.1007/s10751-011-0366-9
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DOI: https://doi.org/10.1007/s10751-011-0366-9