Abstract
Electronic structure spin-polarized calculations were performed for 79-atoms embedded clusters representing the ordered intermetallic compound FeNi, the fcc Fe-rich disordered alloy Fe85Ni15 in an antiferromagnetic (AFM) configuration, and the ferromagnetic (FM) disordered alloy Fe50Ni50. The spin-polarized discrete variational method (DVM) in Density Functional theory was employed. Spin magnetic moments, as well as the 57Fe Mossbauer hyperfine parameters isomer shift and magnetic hyperfine fields, were obtained from the calculations. For FM Fe50Ni50, the effect of pressure on the hyperfine field and on the isomer shift was investigated, for three different local atomic configurations surrounding the 57Fe probe atom. In the case of the isomer shift, the calculated values were compared to reported experimental data.
Published Version
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