Calculated magnetic moments of Nd2Fe14B
Calculated magnetic moments of Nd2Fe14B
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DOI：
10.1063/1.347895
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发表时间：
1991-04
影响因子：
3.2
通讯作者：
L. Nordström;B. Johansson;M. Brooks
中科院分区：
文献类型：
--
作者：
L. Nordström;B. Johansson;M. Brooks
对具有重要技术意义的永磁化合物Nd 2Fe 14 B进行了自洽自旋极化能带结构计算。与以前的计算相比，Nd站点上的本地化4f状态以一致的方式处理。它们不允许对成键有贡献，但它们产生了一个由价电子感受到的局部交换场，这是根据第一性原理局部密度理论计算的。假设Russel-Saunders耦合的Nd 4f磁矩为3.3μB/原子，则总磁矩计算为38.1μB/公式单位，与实验值37.1μB/公式单位进行比较[Givord，Li，and Perrier de la Bathie，Solid State Commun. 51，857（1984）]。计算出的局部Fe矩在不同晶位上有很大差异，从2.1μB到2.9μB/原子不等。
A self‐consistent spin‐polarized band‐structure calculation has been performed for the technically important permanent magnet compound Nd2Fe14B. In contrast to earlier calculations, the localized 4f states on the Nd sites are treated in a consistent way. They are not allowed to contribute to the bonding, but they produce a local exchange field, felt by the valence electrons, which is calculated from first‐principles local density theory. Assuming a Russel–Saunders coupled Nd 4f moment of 3.3μB/atom, the total magnetic moment is calculated to be 38.1μB/formula unit, to be compared with the experimental value 37.1μB/formula unit [Givord, Li, and Perrier de la Bathie, Solid State Commun. 51, 857 (1984)]. The calculated local Fe moments are quite different on the different crystallographic sites, varying from 2.1μB to 2.9μB/atom.