Calculated magnetic moments of Nd sub 2 Fe sub 14 B

Journal Article · Mon Apr 15 04:00:00 EDT 1991 · Journal of Applied Physics; (USA)

DOI:https://doi.org/10.1063/1.347895· OSTI ID:5625409

Nordstroem, L; Johansson, B ^[1]; Brooks, M S.S. ^[2]

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1. Condensed Matter Theory Group, Department of Physics, University of Uppsala, Box 530, S-751 21 Uppsala, Sweden (SE)
2. Commission of the European Communities, Institute for Transuranium Elements, Postfach 2340, D-7500 Karlsruhe, (Germany)

A self-consistent spin-polarized band-structure calculation has been performed for the technically important permanent magnet compound Nd{sub 2}Fe{sub 14}B. In contrast to earlier calculations, the localized 4{ital f} 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 4{ital f} moment of 3.3{mu}{sub {ital B}}/atom, the total magnetic moment is calculated to be 38.1{mu}{sub {ital B}}/formula unit, to be compared with the experimental value 37.1{mu}{sub {ital B}}/formula unit (Givord, Li, and Perrier de la Bathie, Solid State Commun. {bold 51}, 857 (1984)). The calculated local Fe moments are quite different on the different crystallographic sites, varying from 2.1{mu}{sub {ital B}} to 2.9{mu}{sub {ital B}}/atom.

• OSTI ID: 5625409
• Journal Information: Journal of Applied Physics; (USA), Journal Name: Journal of Applied Physics; (USA) Vol. 69:8; ISSN 0021-8979; ISSN JAPIA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ALLOYS
BAND THEORY
BORON ALLOYS
ELECTRONIC STRUCTURE
ENERGY LEVELS
F STATES
IRON ALLOYS
MAGNETIC MOMENTS
NEODYMIUM ALLOYS
ORIENTATION
RARE EARTH ALLOYS
SPIN ORIENTATION