Analysis of the spin Hall effect in CuIr alloys; Combined approach of density functional theory and Hartree-Fock approximation

Xu, Z.; Gu, B.; Mori, Michiyasu  ; Ziman, T.*; Maekawa, Sadamichi

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 5 orbitals of Ir impurities, the SHA becomes positive with realistic correlation parameters and consistent with experiment. 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.