Full-potential linear-muffin-tin-orbital calculations of the magnetic properties of rare-earth-transition-metal intermetallics. III. Gd2Fe17Z3 (Z=C,N,O,F).

Abstract

The local magnetic moments and hyperfine fields, the intersublattice exchange fields, and the electric field gradients are calculated for pure ${\mathrm{Gd}}_{2}$${\mathrm{Fe}}_{17}$ and the interstitial compounds ${\mathrm{Gd}}_{2}$${\mathrm{Fe}}_{17}$${\mathit{Z}}_{3}$ with Z=C,N,O,F. The results are compared with data from other theories and experiments. The geometrical effect mainly due to the homogeneous volume expansion and the chemical effect due to the hybridization of the interstitial atoms with the neighboring Fe atoms are separately investigated. \textcopyright{} 1996 The American Physical Society.