High-performance rare-earth permanent magnets require the simultaneous optimization of saturation magnetization and stability in SmCo₅. While single-element doping can enhance specific magnetic properties, it often falls short in coordinating multiple performance metrics, such as magnetization, anisotropy and structural stability. This study employs first-principles density functional theory (DFT) calculations to investigate 12 dual-element doping configurations involving Mn, Fe, Ni and Cu substituted at optimal Co lattice sites in SmCo₅. Structural stability, electronic structure, and magnetic properties—including substitution energy, charge density difference and projected density of states (PDOS)—were rigorously analyzed. Results demonstrate that the Mn-Ni co-doping configuration exhibits the lowest substitution energy, significantly improving structural stability. In contrast, Mn-Fe co-doping maximizes the total magnetic moment while retaining high magnetocrystalline anisotropy energy, elucidating the synergistic interplay between electronic redistribution and magnetic enhancement. Further analysis of doping concentration (0< x < 0.4) reveals that Mn-Fe doping at x = 0.2 in Sm[Co_0.8(FeMn)_0.2]₅ optimizes the balance between stability, magnetic moment and magnetocrystalline anisotropy energy. This work uncovers the atomic-scale mechanisms governing dual-dopant interactions in SmCo₅ and establishes a theoretical framework for designing high-performance rare-earth permanent magnets with tailored properties.

中文翻译：

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双掺杂 SmCo5 基合金中的协同 3D 轨道调制：量化电子协同作用以增强永磁性能

高性能稀土永磁体需要同时优化 SmCo 中的饱和磁化强度和稳定性 ₅ 。虽然单元素掺杂可以增强特定的磁性能，但它往往无法协调多个性能指标，例如磁化强度、各向异性和结构稳定性。本研究采用第一性原理密度泛函理论 （DFT） 计算来研究 12 种双元素掺杂构型，涉及在 SmCo 中最佳 Co 晶格位点取代的 Mn、Fe、Ni 和 Cu ₅ 。对结构稳定性、电子结构和磁特性（包括取代能、电荷密度差和投射态密度 （PDOS））进行了严格分析。结果表明，Mn-Ni 共掺杂构型表现出最低的取代能，显著提高了结构稳定性。相比之下，Mn-Fe 共掺杂使总磁矩最大化，同时保留高磁晶各向异性能量，阐明了电子再分布和磁增强之间的协同相互作用。对掺杂浓度 （0< x < 0.4） 的进一步分析表明，在 Sm[Co _0.8 （FeMn） _0.2 ] ₅ 中 x = 0.2 的 Mn-Fe 掺杂优化了稳定性、磁矩和磁晶各向异性能量之间的平衡。这项工作揭示了控制 SmCo 中双掺杂剂相互作用的原子级机制 ₅ ，并为设计具有定制特性的高性能稀土永磁体建立了理论框架。