Ching, W. Y. and Fidler, J. and Folks, L. and Katine, J. A.
A systematic study of the magnetic moments and hyperfine interactions of the LaNi5-xFex compounds was performed using the spin-polarized tight-binding-linear-muffin-tin-orbital methods (TBLMTO). The calculated results were compared with neutron diffraction and Mössbauer experimental data and found to be in good agreement. Fe atoms exhibit more localized magnetic moments in LaNi5-xFex when the Fe content x is lower than 1.0. The calculated magnetic moments of the Fe atoms approach values as large as 2.5μB due to the dilution effect. The strong s-d hybridization between the Ni and La atoms and the neighboring Fe in the Fe-substituted samples results in a large transferred valence contribution to the total hyperfine field. It is found that the Fe and Ni magnetic moments decrease abruptly at a unit cell volume which is 5% smaller than the observed volume in LaNi4Fe due to the instability of the Fe magnetic moment. LaNi5 becomes ferromagnetic when the unit cell volume is larger than its original volume.
J. Yang et al., "Electronic Structures and Magnetism of LaNi₅₋ₓFeₓ Compounds," Journal of Applied Physics, American Institute of Physics (AIP), Jan 2001.
The definitive version is available at http://dx.doi.org/10.1063/1.1357854
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