Calculated magnetic moments of Nd2Fe14B

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Abstract
A self‐consistent spin‐polarized band‐structure calculation has been performed for the technically important permanent magnet compound Nd2Fe14B. In contrast to earlier calculations, the localized 4f states on the Nd sites are treated in a consistent way. They are not allowed to contribute to the bonding, but they produce a local exchange field, felt by the valence electrons, which is calculated from first‐principles local density theory. Assuming a Russel–Saunders coupled Nd 4f moment of 3.3μB/atom, the total magnetic moment is calculated to be 38.1μB/formula unit, to be compared with the experimental value 37.1μB/formula unit [Givord, Li, and Perrier de la Bathie, Solid State Commun. 51, 857 (1984)]. The calculated local Fe moments are quite different on the different crystallographic sites, varying from 2.1μB to 2.9μB/atom.

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