过渡金属掺杂对CeFe $_{12}$基化合物磁硬度的影响
Effect of transition metal doping on magnetic hardness of CeFe$_{12}$-based compounds
摘要：
在这项工作中，CeFe 11 X和CeFe 10 X 2与所有3d，4d和5d过渡金属取代的组合物被认为是。由于许多以前的研究都集中在CeFe11Ti化合物，这个特殊的化合物成为我们考虑的出发点，我们给了它特别的关注。我们首先确定了最简单的CeFe_（11）Ti结构模型的最佳对称性。然后，我们观察到，计算的磁晶各向异性能（MAE）与磁矩，这反过来又强烈依赖于交换相关势的选择。MAE，磁矩，和磁硬度确定所有考虑的组合物。此外，计算出的MAE对自旋磁矩的依赖关系使我们能够预测MAE的上限。我们还表明，它不依赖于交换相关势形式的选择。具有最高磁硬度值的经济合理的成分是CeFe11W、CeFe10W2、CeFe11Mn、CeFe10Mn2、CeFe11Mo、CeFe10Mo2和CeFe10Nb2。然而，计算表明，像CeFe12一样，这些化合物在化学上不稳定，可能需要额外的处理来稳定组合物。所选组合物与嵌入间隙位置的元素的进一步合金化证实了这种掺杂剂对硬磁性能的积极影响。随后的计算进行比较选定的同构的La基化合物导致类似的MAE结果为Ce基化合物，这表明4f电子的二次效应。使用全势局域轨道电子结构代码FPLO18进行计算，其独特的完全相对论的实现的固定自旋矩方法使我们能够计算MAE依赖的磁矩。
英文摘要：
In this work, compositions of CeFe11X and CeFe10X2 with all 3d, 4d, and 5d transition metal substitutions are considered. Since many previous studies have focused on the CeFe11Ti compound, this particular compound became the starting point of our considerations and we gave it special attention. We first determined the optimal symmetry of the simplest CeFe11Ti structure model. We then observed that the calculated magnetocrystalline anisotropy energy (MAE) correlates with the magnetic moment, which in turn strongly depends on the choice of the exchange-correlation potential. MAE, magnetic moments, and magnetic hardness were determined for all compositions considered. Moreover, the calculated dependence of the MAE on the spin magnetic moment allowed us to predict the upper limits of the MAE. We also showed that it does not depend on the choice of the exchange-correlation potential form. The economically justifiable compositions with the highest magnetic hardness values are CeFe11W, CeFe10W2, CeFe11Mn, CeFe10Mn2, CeFe11Mo, CeFe10Mo2, and CeFe10Nb2. However, calculations suggest that, like CeFe12, these compounds are not chemically stable and could require additional treatments to stabilize the composition. Further alloying of the selected compositions with elements embedded in interstitial positions confirms the positive effect of such dopants on hard magnetic properties. Subsequent calculations performed for comparison for selected isostructural La-based compounds lead to similar MAE results as for Ce-based compounds, suggesting a secondary effect of 4f electrons. Calculations were performed using the full-potential local-orbital electronic structure code FPLO18, whose unique fully relativistic implementation of the fixed spin moment method allowed us to calculate the MAE dependence of the magnetic moment.
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