We present self-consistent linear muffin-tin orbitals calculations for the cubic systems bcc Fe ({α}-Fe), YFe₂, FeAl, and Fe₃Al, and the hexagonal compounds ThFe₅ and Fe₂P. The spin-polarized calculations include the spin-orbit coupling and both the spin and orbital moments are reported. A simple model calculation is presented for {α}-Fe and from this it is concluded that the low orbital moments in the presently investigated 3d systems can be understood from the symmetry-adapted wave functions of the crystal.
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Eriksson et al. (1990) studied this question.
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