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

TL;DR

This paper investigates the spin Hall effect in CuIr alloys using a combined density functional theory and Hartree-Fock approach, revealing the importance of local correlation effects for accurate predictions.

Contribution

It introduces a combined DFT+HF method to analyze local correlation effects on the spin Hall effect in CuIr alloys, aligning theoretical results with experimental data.

Findings

SHA is negative without local correlations

Including correlations makes SHA positive and consistent with experiments

DFT+HF is effective for studying local correlation effects

Abstract

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 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.