Analysis of the spin Hall effect in CuIr alloys: Combined approach of density functional theory and Hartree-Fock approximation
Analysis of the spin Hall effect in CuIr alloys: Combined approach of density functional theory and Hartree-Fock approximation
复制标题
DOI：
10.1063/1.4914531
复制
发表时间：
2014-11
影响因子：
3.2
通讯作者：
Zhuo Xu;B. Gu;M. Mori;T. Ziman;S. Maekawa
中科院分区：
文献类型：
--
作者：
Zhuo Xu;B. Gu;M. Mori;T. Ziman;S. Maekawa
我们通过密度泛函理论（DFT）和哈特里 - 福克（HF）近似相结合的方法从理论上分析了CuIr合金中的自旋霍尔效应。在不考虑局域关联效应的情况下，得到的自旋霍尔角（SHA）为负。在计入Ir杂质的5d轨道的局域关联效应后，采用符合实际的关联参数，SHA变为正，这与实验结果[Niimi等人，《物理评论快报》106，126601（2011）]一致。此外，我们的分析表明，DFT + HF方法是一种研究局域关联效应对自旋霍尔效应影响的便捷且通用的方法。
We analyze the spin Hall effect in CuIr alloys in theory by the combined approach of the density functional theory (DFT) and Hartree-Fock (HF) approximation. The spin Hall angle (SHA) is obtained to be negative without the local correlation effects. After including the local correlation effects of the 5d orbitals of Ir impurities, the SHA becomes positive with realistic correlation parameters and consistent with experiment [Niimi et al., Phys. Rev. Lett. 106, 126601 (2011)]. Moreover, our analysis shows that the DFT + HF approach is a convenient and general method to study the influence of local correlation effects on the spin Hall effect.