Calculation of electronic structures and magnetic moments of Nd2Fe14B and Dy2Fe14B by using linear-combination-of-pseudo-atomic-orbital method
Calculation of electronic structures and magnetic moments of Nd2Fe14B and Dy2Fe14B by using linear-combination-of-pseudo-atomic-orbital method
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DOI：
10.1063/1.3068458
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发表时间：
2009-02
影响因子：
3.2
通讯作者：
I. Kitagawa
中科院分区：
文献类型：
--
作者：
I. Kitagawa
采用定域赝原子轨道线性组合（LCPAO）方法计算了Nd_2Fe_（14）B和Dy_2Fe_（14）B的电子结构和磁矩。Nd_2Fe_（14）B中铁原子的磁矩由于自旋-轨道相互作用而增强，与实验结果符合较好。完全相对论处理改进了磁矩的计算。在Dy 2 Fe 14 B中，总磁矩为12.75 μB/f. u.，与实验值符合较好，为11.3 μB/f. u.用LCPAO方法计算的磁矩适用于含稀土元素的大系统。
The electronic structure and magnetic moment of Nd2Fe14B and Dy2Fe14B were calculated by using the linear-combination-of-localized-pseudo-atomic-orbital (LCPAO) method. Magnetic moments of iron atoms in Nd2Fe14B are enhanced by spin-orbit interaction and are in good agreement with experiments. The full relativistic treatment improves calculation of the magnetic moment. In Dy2Fe14B, the total magnetic moment is 12.75 μB/f.u., which is in good agreement with experimental data, 11.3 μB/f.u. The magnetic moment calculation obtained by using LCPAO is suitable for large-scale systems with rare-earth elements.