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A self-consistent, spin-polarised band structure calculation has been performed for the technically important permanent magnet compound Nd(2)Fe(14)B. In contrast to earlier calculations, the localised 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 3.3 mu(B)/atom, the total magnetic moment is calculated to be 38.1 mu(B)/formula unit, to be compared with the experimental value, 37.1 mu(B)/formula unit. The calculated local Fe moments are quite different on the different crystallographic sites, varying from 2.1 mu(B) to 2.9 mu(B)/atom.

Additional information

Authors: NORDSTRÖM L, University of Uppsala (SE);JOHANSSON B, University of Uppsala (SE);BROOKS M S S, JRC Karlsruhe (DE);NORDSTROM L, University of Uppsala (SE)
Bibliographic Reference: Paper presented: 35th Annual Conference on Magnetism and Magnetic Materials, San Diego (US), Oct. 29 - Nov. 1, 1990
Availability: Available from (1) as Paper EN 35762 ORA
Record Number: 199011613 / Last updated on: 1994-12-02
Original language: en
Available languages: en