We report magnetocrystalline anisotropy of pure and Fe/Si substituted SmCo5. The calculations were performed using the advanced density functional theory (DFT) including onsite electron-electron correlation and spin orbit coupling. Si substitution substantially reduces both uniaxial magnetic anisotropy and magnetic moment. Fe substitution with the selective site, on the other hand, enhances the magnetic moment with limited chemical stability. The magnetic hardness of SmCo5 is governed by Sm 4f localized orbital contributions, which get flatten and split with the substitution of Co (2c) with Si/Fe atoms, except the Fe substitution at 3g site. It is also confirmed that Si substitutions favor the thermodynamic stability on the contrary to diminishing the magnetic and anisotropic effect in SmCo5 at either site.

中文翻译：

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了解纯 SmCo5 和 Fe/Si 取代 SmCo5 中磁晶各向异性的起源

我们报告了纯和 Fe/Si 取代的 SmCo5 的磁晶各向异性。计算是使用高级密度泛函理论 (DFT) 进行的，包括现场电子-电子相关性和自旋轨道耦合。Si 取代显着降低了单轴磁各向异性和磁矩。另一方面，Fe 与选择性位点的取代增强了磁矩，但化学稳定性有限。SmCo5 的磁硬度受 Sm 4f 局域轨道贡献控制，随着 Co (2c) 被 Si/Fe 原子取代，除了 3g 位点的 Fe 取代外，Sm 4f 局部轨道贡献会变平和分裂。还证实，Si 取代有利于热力学稳定性，而不是在任一位置减少 SmCo5 中的磁和各向异性效应。