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Electronic structure Korringa-Kohn-Rostoker calculations for the$\sigma$-phase in Fe$_{100-x}$V$_x$ were performed in compositional range ofits occurance ($\sim 34 \le x \le \sim 65$). Fe and V magnetic moments andhyperfine fields were determined for five inequivalent lattice sites in twomodels of magnetic structure, namely ferromagnetic FM and so-calledanti-parallel one, APM, dominated by antiferromagnetic coupling. The averagemagnetic moments calculated for FM state overestimate the experimental data,whereas the corresponding quantities computed for APM state, underestimatethem. Such a behavior remains in line with total energy values being similarfor both models. The calculations showed that both average magnetic moments andhyperfine fields (on Fe and V atoms) vary with a number of Fe atoms in thenearest neighbor shell, $NN_{Fe}$, starting from critical values of $NN_{Fe}$,characteristic of each site.  The calculated hyperfine fields for Fe and V showed an important role ofvalence contributions, being strongly dependent on local magnetic momentsarrangements. In the case of Fe, the computed hyperfine fields areoverestimated with respect to the Mossbauer data, while the correspondingvalues for V are underestimated with respect to the NMR results. However, thelinear correlation between average magnetic moment and hyperfine fields,observed experimentally in FeV $\sigma$-phase, can be well reproduced whencombining theoretical results for the two above-mentioned magnetic structuremodels.

Theoretical study of magnetic properties and hyperfine interactions in $\sigma$-FeV alloys