Crucial role of Fe in determining the hard magnetic properties of Nd 2 Fe 14 B
Crucial role of Fe in determining the hard magnetic properties of Nd 2 Fe 14 B
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Fe 在决定 Nd 2 Fe 14 B 硬磁性能方面的关键作用
DOI：
10.1103/physrevb.107.l020401
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发表时间：
2023
影响因子：
3.7
通讯作者：
Bouaziz J
中科院分区：
文献类型：
--
作者：
Bouaziz J
在很宽的温度范围内具有无与伦比的硬磁性能，这是铁的大体积磁化和ND的强单离子各向异性的组合。在这里，我们利用有限温度第一性原理计算，重点研究了Fe原子在维持Nd亚晶格上的磁序以及由此产生的大的磁各向异性以及在高温下直接产生显著的单轴各向异性中所起的其他关键作用。我们从材料相互作用的电子中识别出用于原子建模的有效自旋，并量化了它们之间的成对和更高阶的非成对磁相互作用。我们发现，在属于两个特定的Fe亚晶格的位置上，ND自旋与自旋耦合最强：和。此外，Fesublatch还提供了各向异性的不寻常的、非单调的温度依赖的电子起源。我们的工作为这种迷人的磁性材料的性质提供了原子级别的分辨率。
's unsurpassed, hard magnetic properties for a wide range of temperatures result from a combination of a large volume magnetization from Fe and a strong single-ion anisotropy from Nd. Here, using finite temperature first-principles calculations, we focus on the other crucial roles played by the Fe atoms in maintaining the magnetic order on the Nd sublattices, and hence the large magnetic anisotropy, and directly generating significant uniaxial anisotropy at high temperatures. We identify effective spins for atomistic modeling from the material's interacting electrons and quantify pairwise and higher order, nonpairwise magnetic interactions among them. We find the Nd spins couple most strongly to spins on sites belonging to two specific Fe sublattices:and. Moreover, the Fesublattice also provides the electronic origin of the unusual, nonmonotonic temperature dependence of the anisotropy of. Our work provides atomic-level resolution of the properties of this fascinating magnetic material.