Magnetic behavior of transition metal solutes in α-iron: A classification
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Abstract
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.
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Research context
OpenAlex topics: Advanced Chemical Physics Studies · High-pressure geophysics and materials · X-ray Diffraction in Crystallography
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