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-) Y${}_2$Fe${}_{17}$ 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 non-equivalent site and find that the magnitude of the local MA is strongly affected by the local atom displacement. As a result, the MA of Y${}_2$Fe${}_{17}$ is shown to be sensitive to volume.

中文翻译：

---

Y2Fe17化合物中局部晶格结构对磁性的影响

对菱形（rh-）Y的磁性和晶格结构之间的关系进行了理论研究，即晶格常数和局部原子位移${}_2$铁${}_{17}$化合物。我们使用实空间全轨道紧约束形式主义来计算电子状态。通过对自旋轨道相互作用采用二阶扰动，可以以较高的数值精度计算出磁各向异性（MA）。结果表明，Fe原子在9d和18h处的局部磁矩随晶格体积的增加而增加。结果归因于这些位在六边形平面上的高原子面积密度。发现其他位点上的铁原子几乎与体积无关。我们计算了每个非等价位上的Fe原子的局部MA能量，发现局部MA的大小受局部原子位移的强烈影响。结果，Y的MA${}_2$铁${}_{17}$ 显示对体积敏感。