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

The perpendicular magnetic anisotropy (PMA) at ferromagnet/insulator interfaces has important technological applications, such as in the fields of magnetic recording and sensing devices. The perpendicular magnetic tunnel junctions (pMTJs) with strong PMA have recently attracted increasing interest because they offer high stability and device performance toward low energy consumption. Heusler alloys are a large family of compounds that offer promising magnetic properties for developing p-MTJs. However, it is challenging to select appropriate combinations of Heusler ferromagnets and insulators with the desired interfacial properties. Here, we report a systematic high-throughput screening approach to search for candidate Heusler/MgO material interfaces with strong PMA and other desired material properties for spintronic technologies. On the basis of the open quantum material repositories, we developed a series of material descriptors, including formation energy, convex hull distance, magnetic ordering, lattice misfit, magnetic anisotropy constant, cleavage energy, and tunnel magnetoresistance, to filter candidate Heusler/MgO interfaces among the possible 40 000 ternary Heusler compounds. After a comprehensive screening, five full-Heusler compounds, including Co2CrAl, Co2FeAl, Co2HfSn, Fe2IrGa, and Mn2IrGe, and two half-Heusler compounds, PtCrSb and PtMnAs, were found to be promising for designing p-MTJs. This work demonstrates a new way for the high-throughput design of functional material interfaces for spintronic applications via exploiting the open quantum material repositories and developing effective material descriptors along with the large-scale ab initio calculations for material interfaces.