High-throughput Design of Interfacial Perpendicular Magnetic Anisotropy at Heusler/MgO Heterostructures

Thin magnetic tunnel junctions (MTJs) with a large interfacial perpendicular magnetic anisotropy (K_i) have great applications in spin transfer torque magnetoresistance random access memories. A large K_i is required for achieving a high thermal stability of the MTJ, and thus to design an interfacial perpendicular magnetic anisotropy at the interface between ferromagnetic electrodes and oxide barriers is of great interests. Here we show that, by modelling Heusler/MgO heterostructures using high-throughput first-principles electronic structure calculations, we are able to rapidly identify a series of Heusler/MgO heterostructures with a large K_i value. This work shows an effective way to design novel magnetic materials via high-throughput electronic structure calculations.