Influence of local lattice structure on magnetic properties in Y2Fe17 compounds
Influence of local lattice structure on magnetic properties in Y2Fe17 compounds
复制标题
局域晶格结构对Y2Fe17化合物磁性能的影响
DOI：
10.1103/physrevmaterials.4.114404
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发表时间：
2020
影响因子：
3.4
通讯作者：
Tsuchiura Hiroki
中科院分区：
文献类型：
--
作者：
Inoue Jun-ichiro;Yoshioka Takuya;Tsuchiura Hiroki
对菱面体（rh-）化合物的磁性能与晶格结构（晶格常数和局部原子位移）之间的关系进行了理论研究。我们使用实空间全轨道紧密束缚的形式来计算电子态。磁各向异性（MA）采用自旋轨道相互作用的二阶摄动计算，具有较高的数值精度。结果表明，铁原子在9d和18h位置的局部磁矩随晶格体积的增大而增大。这一结果归因于六边形平面上这些位置的高原子面积密度。在其他位置上的铁原子几乎与体积无关。我们计算了各非等效位置上Fe原子的局部MA能，发现局部MA的大小受局部原子位移的强烈影响。结果表明，MA对体积非常敏感。
A theoretical study is performed on the relation between magnetic properties and lattice structures, that is, lattice constants and local atom displacement, for rhombhedral (rh-)compounds. We use real-space full-orbital tight-binding formalism to calculate electronic states. Magnetic anisotropy (MA) is calculated with high numerical accuracy by adopting a second-order perturbation for spin-orbit interaction. It is shown that the local magnetic moments of Fe atoms on 9d and 18h sites increase with increasing lattice volume. The result is attributed to the high atomic area density of these sites on the hexagonal planes. Those of Fe atoms on the other sites are found to be nearly independent of the volume. We calculate local MA energy of Fe atoms on each nonequivalent site and find that the magnitude of the local MA is strongly affected by the local atom displacement. As a result, the MA ofis shown to be sensitive to volume.