The electronic structure of σ-phase Fe100−xVx compounds with 33.3 ≤x≤60.0 was calculated from the charge self-consistent Korringa-Kohn-Rostoker method. For the first time, charge densities ρA(0) and electric field gradients were determined at Fe nuclei, that occupy five nonequivalent lattice sites. The highest ρA(0) values were found on sites A and D, and the lowest one on site B, the difference ranging between 0.162 and 0.174 s-like electrons per Fe atom for x=33.3 and x=60, respectively. The calculated quantities combined with experimentally determined site occupancies were successfully applied to analyze 57Fe M\"ossbauer spectra recorded on a series of 8 samples in a paramagnetic state.
@article{arxiv.0909.0839,
title = {Electronic structure of the sigma-phase in paramagnetic Fe-V alloys. Experimental and theoretical study},
author = {J. Cieslak and J. Tobola and S. M. Dubiel},
journal= {arXiv preprint arXiv:0909.0839},
year = {2015}
}