1ST-PRINCIPLES CALCULATION OF MAGNETOCRYSTALLINE ANISOTROPY FOR RARE-EARTH IRON TERNARY COMPOUNDS

Crystalline electric field (CEF) parameters and magnetic anisotropic e nergies for rare-earth atoms R in R2Fe17L(delta) compounds are calcula ted based on first-principles electronic-structure calculations. The p arameter A20 of CEF is obtained by using the real charge distribution from the corresponding cluster-model calculation and by directly calcu lating the crystal CEF parameters from the expansion coefficients of t he local potential in the embedded-cluster model. The magnetic anisotr opic energy is studied by taking the spin-orbit coupling as a perturba tion into account in the semirelativistic embedded-cluster approach. T he obtained results are in agreement with the experiments.