Ab initiocalculation of local magnetic moments and the crystal field inscrR2Fe14B (scrR=Gd, Tb, Dy, Ho, and Er)

The local magnetic moments and the valence contribution to the crystal-field parameter ${\mathit{A}}_2^0$ at the rare-earth sites are calculated for ${\mathit{scrR}}_2$ ${\mathrm{Fe}}_{14}$B with scrR=Gd, Tb, Dy, Ho, and Er within the framework of the linear-muffin-tin-orbital theory and the local-spin-density approximation. Thereby, the 4f moments of scrR are calculated by the Russel-Saunders scheme, but the radial 4f spin density was part of the self-consistent density-functional calculation. The local moments as well as ${\mathit{A}}_2^0$ averaged over the two crystallographically inequivalent scrR sites remain remarkably constant across the series.