High-throughput design of perpendicular magnetic anisotropy at quaternary Heusler and MgO interfaces

Abstract Heusler alloys combined with MgO interfaces exhibit interfacial perpendicular magnetic anisotropy, making them attractive for energy-efficient spintronic technologies. However, finding suitable Heusler/MgO heterostructures with desired properties is challenging due to the vast range of compositions available and the complexity of interfacial structures, particularly for the emerging quaternary Heusler compounds. In this study, we report a high-throughput screening of quaternary-Heusler/MgO heterostructures for spintronic applications. By analyzing various materials descriptors, including formation energy, convex hull distance, magnetic ordering, lattice misfit, magnetic anisotropy constant, tunnel magnetoresistance, Curie temperature, and atomic site disordering, we identified 5 promising compounds out of 27,000 quaternary Heusler compounds. These compounds, namely IrCrAlTi, IrCrGaTi, IrMnZnTi, OsCrAlTa, and TaGaOsCr, show potential for designing energy-efficient perpendicular magnetic tunnel junctions. This work demonstrates an efficient approach using open quantum materials repositories, effective materials descriptors, and high-throughput computational techniques to accelerate the discovery of quaternary-Heusler-based functional materials.