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Doping the permanent magnet CeFe11Ti with Co and Ni using ab-initio density functional methods
Physica B: Condensed Matter ( IF 2.8 ) Pub Date : 2021-07-14 , DOI: 10.1016/j.physb.2021.413241
A. Dasmahapatra 1 , R. Martinez-Casado 2 , C. Romero-Muñiz 3 , M.F. Sgroi 4 , A.M. Ferrari 1, 5 , L. Maschio 1, 5
Affiliation  

High performance magnets are valuable in the light of the modern energy crunch in the world primarily because of their applicability in electric motor vehicles. We study two compounds: CeCoFe10Ti and CeNiFe10Ti using hybrid density functional computations. Our aim is to observe effects of adding Co and Ni to the parent compound CeFe11Ti, which is a well-known permanent magnet. Using a solid solution algorithm in the ab-initio CRYSTAL code, we determine 16 symmetrically distinct ways in which Ni or Co can be added. These 32 configurations (16 for each Co and Ni) are then further analyzed for their total energies, spin configurations, partial density of states (PDOS) and magnetic anisotropic energies (MAE). Our work shows that addition of Co slightly enhances magnetic properties. The addition of Ni weakens the hybridization between Ce-f and Fe-d orbitals and leads to a decrease in saturation magnetic values and MAE.



中文翻译:

使用 ab-initio 密度泛函方法用 Co 和 Ni掺杂永磁体 CeFe 11 Ti

鉴于现代能源紧缩,高性能磁铁之所以有价值,主要是因为它们适用于电动汽车。我们使用混合密度函数计算研究了两种化合物:CeCoFe 10 Ti 和 CeNiFe 10 Ti。我们的目的是观察将 Co 和 Ni 添加到母体化合物 CeFe 11 中的效果Ti,这是一种众所周知的永磁体。在 ab-initio CRYSTAL 代码中使用固溶算法,我们确定了可以添加 Ni 或 Co 的 16 种对称不同的方式。然后进一步分析这 32 种配置(每种 Co 和 Ni 16 种)的总能量、自旋配置、部分态密度 (PDOS) 和磁各向异性能 (MAE)。我们的工作表明,添加 Co 略微增强了磁性能。Ni的加入削弱了Ce-f和Fe-d轨道之间的杂化,并导致饱和磁值和MAE降低。

更新日期:2021-07-24
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