The role of crystal symmetry for the formation of magnetic moments on iron impurities in transition-metal hosts is elucidated. To do this, ab initio calculations within the framework of the local-spin-density approximation are performed for iron atoms in 3d, 4d, and 5d transition-metal hosts, both for hypothetical bcc structures as well as for the real structures of the hosts. It is shown that the systematics of the formation of magnetic moments is related to the fact that the degree of hybridization among the T2g and Eg orbitals depends on the crystal symmetry. The results for the magnetic moments and hyperfine fields are compared with experimental data and with results from other calculations.
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Beuerle et al. (1994) studied this question.
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