Ab initio calculation of magnetic moments and hyperfine fields in Y2Fe17Z3 (Z = H, C, N)

Abstract

AbstractThe 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 Y2Fe17 and Y2Fe17Z3 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.