Validity of DFT-based spin-orbit torque calculation for perpendicular magnetic anisotropy in iron thin films

In this study, the validity of our DFT-based self-developed JunPy+SOT calculation method has been rigorously confirmed by the perpendicular magnetic anisotropy (PMA) induced effective magnetic anisotropy field of 5.6 kOe in a 1.5 nm-thick iron thin film. The angular dependence of the magnetic anisotropy energy (MAE) and the total spin-orbit torque (SOT) indicate the uniaxial PMA corresponding to the out-of-plane rotations of the magnetization. Our results agree with the conventional MAE calculation but provide deeper insights into atomistic spin dynamics of local magnetic moments. The main advantage of this method is that the well-decomposed layer-resolved SOT and SOC-dominated spin current accumulation, which exhibit maximum magnitude but opposite sign at the surface, provide comprehensive physical understanding in angular momentum transfer between spin and orbital, competition between SOT and spin current accumulation, and precise spin torque acting on each local magnetic moment that is crucial for the atomistic spin dynamics especially in magnetic heterostructures.