Abstract For several transition metals M , we have computed atomic magnetic moments for the body-centered cubic substitutional solid solution Fe 1 - x M x , by two comparative first-principle approaches for atomic disorder: Korringa-Kohn-Rostoker Coherent Potential Approximation (KKR-CPA) and Density Functional Theory applied to Special Quasirandom Structures (SQS-DFT). Our results, compared with experimental and numerical literature, led to a classification of transition metal solutes in α -iron with respect to their magnetic behavior.

中文翻译：

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α-铁中过渡金属溶质的磁性行为：分类

摘要 对于几种过渡金属 M ，我们已经计算了体心立方置换固溶体 Fe 1 - x M x 的原子磁矩，通过两种比较原子无序的第一性原理方法：Korringa-Kohn-Rostoker Coherent Potential Approximation (KKR -CPA) 和应用于特殊准随机结构的密度泛函理论 (SQS-DFT)。与实验和数值文献相比，我们的结果导致了 α-铁中过渡金属溶质的磁性分类。