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In our JunPy package, we have combined the first-principles calculatedself-consistent Hamiltonian with divide-and-conquer technique to successfullydetermine the magnetic anisotropy (MA) in an Fe/MgO/Fe magnetic tunnel junction(MTJ). We propose a comprehensive analytical derivation to clarify the crucialroles of spin-orbit coupling that mediates the exchange and spin-orbitcomponents of spin torque, and the kinetic and spin-orbit components of spincurrent accumulation. The angular dependence of cumulative spin-orbit torque(SOT) indicates a uniaxial MA corresponding to the out-of-plane rotations ofmagnetic moments of the free Fe layers. Different from the conventional MAenergy calculation and the phenomenological theory for a whole MTJ, our resultsprovide insight into the orbital-resolved SOT for atomistic spin dynamicssimulation in emergency complex magnetic heterojunctions.

Determining Perpendicular Magnetic Anisotropy in Fe/MgO/Fe Magnetic Tunnel Junction: A DFT-Based Spin-Orbit Torque Method