Magneto-crystalline anisotropies, K _u , and anisotropic magnetic fields, H _a , of two rare-earth (RE) magnets, i.e. CeFe₁₂, and PrFe₁₂, are theoretically calculated by using the crystal field (CF) method based on the first principles density functional theory (DFT) and the non-collinear DFT+U (NCDFT+U) method. The CF method reproduces an experimental H _a of PrFe₁₂ but it failed to reproduce the H _a of CeFe₁₂, providing H _a with a wrong sign. The NCDFT+U method correctly reproduces experimental H _a of CeFe₁₂ and PrFe₁₂, however the optimization of effective Hubbard on-site interaction parameters, U _eff , of the 4f electrons of the magnets is indispensable for the accurate calculation of H _a . We have found that the CF method is valid in so far as it is used for the study of K _u of RE magnets, which have RE atoms heavier than Pr atom. We expect that the NCDFT+U method would become a quantitative K _u calculation method of any RE magnets if the U _eff calculation method of 4f electrons of RE magnets is established.

两种稀土 (RE) 磁体，即 CeFe ₁₂和 PrFe _{12 的}磁晶各向异性K _u和各向异性磁场H _a是通过使用基于第一个的晶体场 (CF) 方法理论上计算的原理密度泛函理论 (DFT) 和非共线 DFT+U (NCDFT+U) 方法。CF 方法再现了PrFe ₁₂的实验H _a但它未能再现CeFe ₁₂的H _a，从而为H _a提供了错误的符号。NCDFT+U 方法正确再现了实验H _a CeFe ₁₂和 PrFe ₁₂，然而，磁铁4 f电子的有效哈伯德现场相互作用参数U _eff的优化对于H _a的准确计算是必不可少_的。我们发现 CF 方法是有效的，因为它用于研究RE 磁体的K _u，RE 原子比 Pr 原子重。我们预计，如果建立了稀土磁体的 4 f 个电子的U _eff计算方法，NCDFT+U 方法将成为任何稀土磁体的定量K _u计算方法。