标题： 密度泛函理论精确计算轻稀土磁各向异性 显示英文标题

标题： Accurate calculation of light rare-earth magnetic anisotropy with density functional theory

摘要： 密度泛函理论（DFT）长期以来在处理轻稀土磁性方面存在困难。 我们表明，这种困难是由于单Slater行列式表示的不足导致对$4f$电荷非球性的高估，从而高估了磁各向异性能。 我们通过将约束DFT+U与晶体场理论以及电荷非球性的系统性多体修正相结合，提出了一种有效的解决方案。 我们在 TbV$_6$Sn$_6$和 TbCo$_5$上验证了这种组合的有效性，然后展示了多体修正如何调整 SmCo$_5$的计算磁各向异性能以匹配实验结果。 我们的方法是一种高效的基于DFT的方法，用于解决轻稀土磁性问题。 显示英文摘要

摘要： Density functional theory (DFT) has long struggled to treat light rare-earth magnetism. We show that this difficulty arises from an overestimate of the $4f$ charge asphericity, and thus the magnetic anisotropy energy, due to the inadequacy of single Slater-determinant representations. We propose an effective solution by combining constrained DFT+U with crystal field theory and a systematic many-body correction to the charge asphericity. We confirm the validity of this combination on TbV$_6$Sn$_6$ and TbCo$_5$, and then show how the many-body correction adjusts the calculated magnetic anisotropy energy of SmCo$_5$ to match experiment. Our method is an efficient DFT-based approach to address light-rare-earth magnetism.