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Ab initio calculation of magnetic moments and hyperfine fields in Y 2 Fe 17 Z 3 (Z = H, C, N)
Author(s) -
Beuerle T.,
Fähnle M.
Publication year - 1992
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221740126
Subject(s) - hyperfine structure , magnetic moment , ab initio , atomic physics , spin (aerodynamics) , ab initio quantum chemistry methods , chemistry , physics , condensed matter physics , molecular physics , quantum mechanics , molecule , thermodynamics
The local magnetic moments and hyperfine fields on the crystallographically different Fe and Y sites and on the interstitial atoms Z are calculated for the technologically important hard magnetic compounds Y 2 Fe 17 and Y 2 Fe 17 Z 3 with Z = H, C, N by means of the local‐spin‐density approximation and the linear‐muffin‐tin‐orbital theory in atomic‐sphere approximation. The competing effects of volume expansion and hybridization between the interstitial atoms and the neighbouring Fe atoms are discussed, and the limitations of the atomic‐sphere approximation are elucidated.