Data-driven design of high-curie temperature full-heusler alloys for spintronic applications

In this study, we employ density functional theory (DFT) and subgroup discovery (SGD) to explore the structural and magnetic properties of full cubic Heusler compounds, with a particular emphasis on their Curie temperatures (T_c) and magnetic stability. Our comprehensive examination of 2903 structures across both L2₁ and Xa phases identifies configurations that exhibit both structural stability and superior magnetic properties. Notable among these, compounds such as Co₂MnSi, Co₂CrGe, and Cr₂VGe exhibit remarkable magnetic stability, maintaining their ferromagnetic properties well above room temperature. Co₂MnSi displays a substantial magnetic moment of 5.00 μB and maintains its ferromagnetic properties up to a Curie temperature of 937 K, underscoring its suitability for high-temperature applications. Similarly, Co₂CrGe, with a magnetic moment of 4.00 μB, transitions to a paramagnetic state at a higher temperature of 952 K, demonstrating enhanced thermal durability. Moreover, Cr₂VGe, notable for its robust magnetic moment of 2.81 μB, retains its ferromagnetic characteristics until an exceptional 2412 K, making it extremely valuable for thermally intensive environments. These findings underscore the potential of these materials in developing durable and efficient spintronic devices that operate under extreme thermal conditions. By mapping the interplay between electronic structure and magnetic properties, our study provides a predictive framework for optimizing the performance of spintronic materials.