Self-consistent energy band calculations for LuFe 2 are reported. LuFe 2 is found to order magnetically according to the Stoner criterion and the calculated moment is 2.85 mu B /formula unit in agreement with experiment. Spin-orbit coupling was included in the calculation and the spin and induced orbital contributions to the moment at the Fe site also found to be in agreement with experiment. The total moment is calculated to include a contribution of -0.41 mu B at the Lu site, which as yet has not been observed. The mechanism responsible for the ferrimagnetic alignment of the 3d and 5d spin densities is investigated in detail, and the Lu-5d moment related to 3d-5d hybridisation.
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Brooks et al. (1989) studied this question.
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