Magnetic anisotropy of R2Fe14B (R=Nd, Gd, Y): Density functional calculation by using the linear combination of pseudo-atomic-orbital method
Magnetic anisotropy of R2Fe14B (R=Nd, Gd, Y): Density functional calculation by using the linear combination of pseudo-atomic-orbital method
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DOI：
10.1103/physrevb.81.214408
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发表时间：
2010-06-08
影响因子：
3.7
通讯作者：
Asari, Yusuke
中科院分区：
文献类型：
--
作者：
Kitagawa, Isao;Asari, Yusuke
采用赝原子轨道线性组合法计算了稀土过渡金属间化合物R2Fe14B（R=Nd、Gd、Y）的磁晶各向异性能（MAE）。通过使用相对论密度泛函理论以及 R 位中 f 电子的哈伯德型现场库仑势 U 来计算电子结构。 Y2Fe14B 和 Gd2Fe14B 的计算磁矩与实验测量的这些化合物的饱和矩一致。 Y2Fe14B和Gd2Fe14B的MAE计算值也与低温下的测量值一致。此外，还发现Nd位点的电荷密度形状是非球面，这导致Nd2Fe14B的MAE比Gd2Fe14B的MAE更大。然而，在相对论局域密度近似加上球平均势 U 的范围内，Nd 位点 4f 电子的轨道矩和 Nd2Fe14B 的 MAE 被低估。
The magnetocrystalline anisotropy energy (MAE) of rare-earth transition-metal intermetallics R2Fe14B (R = Nd, Gd, Y) was calculated by using the linear combination of pseudo-atomic-orbital method. Electronic structures were calculated by using relativistic density functional theory with Hubbard-type on-site Coulomb potential U for f electrons in the R sites. The calculated magnetic moments of Y2Fe14B and Gd2Fe14B are in agreement with the experimentally measured saturation moments of these compounds. The calculated MAEs of Y2Fe14B and Gd2Fe14B are also in agreement with the value measured at low temperature. Moreover, it was found that the shape of the charge density at the Nd sites is aspherical, which causes larger MAE of Nd2Fe14B than that of Gd2Fe14B. However, the orbital moment of the 4f electrons at the Nd sites and the MAE of Nd2Fe14B were underestimated within the scope of a relativistic local-density approximation plus U with spherical average potential.