FIrst-principles investigation of Nd(Fe, M)12 (M=K-Br) and Nd(Fe, Cr, Co, Ni, Ge, As)12: Possible enhancers of Curie temperature for NdFe12 magnetic compounds
FIrst-principles investigation of Nd(Fe, M)12 (M=K-Br) and Nd(Fe, Cr, Co, Ni, Ge, As)12: Possible enhancers of Curie temperature for NdFe12 magnetic compounds
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Nd(Fe, M)12 (M=K-Br) 和 Nd(Fe, Cr, Co, Ni, Ge, As)12 的第一性原理研究：NdFe12 磁性化合物居里温度的可能增强剂
DOI：
10.1016/j.actamat.2021.117597
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发表时间：
2022
期刊：
影响因子：
9.4
通讯作者：
Miyake Takashi
中科院分区：
文献类型：
--
作者：
Fukazawa Taro;Akai Hisazumi;Harashima Yosuke;Miyake Takashi
通过第一性原理计算，研究了不同掺杂剂（M= K-Br）对磁性化合物ndfe12居里温度的影响。Korringa-Kohn-Rostoker方法与相干势近似分析表明，在Fe位上掺杂最佳浓度的Ge和As是提高居里温度的一种有希望的策略。为了在更大的空间内搜索，我们还执行贝叶斯优化。在超过18万种候选成分中，发现Co， Ge和As共掺杂体系具有最高的居里温度。
We investigate the effects of various dopants (M= K–Br) on the Curie temperature of the magnetic compound NdFe 12 through first-principles calculations. Analysis by the Korringa–Kohn–Rostoker method with the coherent potential approximation reveals that doping the Fe sites with optimal concentrations of Ge and As is a promising strategy for increasing the Curie temperature. To search over a wider space, we also perform Bayesian optimization. Out of over 180,000 candidate compositions, co-doped systems with Co, Ge, and As are found to have the highest Curie temperatures.