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 (Tc) 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.

中文翻译：

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用于自旋电子应用的高居里温度全高斯勒合金的数据驱动设计


在这项研究中，我们采用密度泛函理论（DFT）和子群发现（SGD）来探索全立方赫斯勒化合物的结构和磁性，特别强调其居里温度（Tc）和磁性稳定性。我们对 L21 和 Xa 相的 2903 结构进行了全面检查，确定了既具有结构稳定性又具有优异磁性能的配置。其中值得注意的是，Co2MnSi、Co2CrGe 和 Cr2VGe 等化合物表现出显着的磁稳定性，在远高于室温的温度下仍能保持其铁磁性能。 Co2MnSi 显示出 5.00 μB 的巨大磁矩，并在高达 937 K 的居里温度下保持其铁磁特性，强调了其对高温应用的适用性。同样，磁矩为 4.00 μB 的 Co2CrGe 在 952 K 的高温下转变为顺磁态，表现出增强的热耐久性。此外，Cr2VGe 以其 2.81 μB 的强大磁矩而闻名，在达到特殊的 2412 K 之前仍保留其铁磁特性，这使其对于热密集型环境非常有价值。这些发现强调了这些材料在开发在极端热条件下运行的耐用且高效的自旋电子器件方面的潜力。通过绘制电子结构和磁特性之间的相互作用，我们的研究为优化自旋电子材料的性能提供了一个预测框架。