AB INITIO CALCULATION OF MAGNETIC MOMENTS, HYPERFINE FIELDS, MAGNETIC ANISOTROPY AND EXCHANGE INTERACTIONS IN RARE-EARTH INTERMETALLICS

Abstract

The intrinsic magnetic properties of R2Fe14B (R=Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Yb) are calculated from first principles within the local-spin-density approximation and the linear-muffin-tin-orbital method in atomic-sphere approximation. The total magnetization is in excellent agreement with experimental data. The local magnetic moments of the crystallographically inequivalent Fe sites appear to be not proportional to the local hyperfine fields. It is shown that the rare-earth contribution to the magnetic anisotropy may be qualitatively related to the electrostatic interaction of the aspherical 4f charge density with the crystal field. The effective intersublattice exchange coupling is evaluated from the change of the total energy upon 4f spin reversion.