Curie Temperature of Sm2Fe17 and Nd2Fe14B: A First-Principles Study
Curie Temperature of Sm2Fe17 and Nd2Fe14B: A First-Principles Study
复制标题
DOI：
10.1109/tmag.2019.2895669
复制
发表时间：
2019-07-01
影响因子：
2.1
通讯作者：
Miyake, Takashi
中科院分区：
文献类型：
--
作者：
Fukazawa, Taro;Akai, Hisazumi;Miyake, Takashi
基于第一性原理计算方法，利用Liechtenstein公式计算了Sm2Fe 17、Nd2Fe 14和Nd2Fe 14 X（X = B，C，N，O，F）的磁耦合，并对其进行了分析，研究了Sm2Fe 17和Nd2Fe 14 B的居里温度。我们发现哑铃键中的磁耦合是强铁磁的，这与以前的推测解释的低居里温度Sm2Fe 17。耦合的计算值解释了实验观察到的Sm2Fe17和Nd2Fe14B的居里温度的差异。我们还解决了硼的居里温度的Nd_2Fe_（14）B的影响，特别是与Kanamori的钴化理论。
We calculate intersite magnetic couplings for Sm2Fe17, Nd2Fe14, and Nd2Fe14X (X = B, C, N, O, F) using Liechtenstein's formula on the basis of first-principles calculation and analyze them to investigate the Curie temperature of Sm2Fe17 and Nd2Fe14B. We find that the magnetic coupling in the dumbbell bond is strongly ferromagnetic in our calculation, which is against a previous conjecture explaining the low Curie temperature for Sm2Fe17. The calculated values of the couplings explain the experimentally observed difference in the Curie temperature of Sm2Fe17 and Nd2Fe14B. We also address boron's effects on the Curie temperature of Nd2Fe14B, especially in connection with Kanamori's theory of cobaltization.