Abstract
The spin-polarized energy bands, density of states and calculated equation of state of UFe2 are analysed. The calculated lattice parameter is in good agreement with experiment and both the iron 3d and uranium 5f electrons are found to be strongly bonding. Hence we conclude that the uranium 5f electrons are hybridizing with both iron 3d and other conduction electrons. In the spin-polarized calculations a self-consistent moment of 0.7 μB on an iron site was obtained, in reasonably good agreement with the experimental value of 0.6 μB. However, on the uranium site a moment of -0.6 μB was calculated in apparent conflict with the experimental value of 0.06 μB. The anomaly is attributed to the effect of spin-orbit coupling.
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