Hydrogen induced AFM to FM magnetic transition in ε-FeHx

Andrea León, E. A. Velásquez, Francisco J. Torres, J. Mejía-López, P. Vargas

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We study the magnetic behavior of the metallic system ∊-FeHx as a function hydrogen concentration (x). Using ab-initio density functional theory, we investigate the effect of hydrogen on the stability of magnetic configurations considering two antiferromagnetic (AFM) phases and a ferromagnetic (FM) one present in ∊-Fe (AFM-I and AFM-II). Our results show a magnetic transition induced by H between AFM and FM around x = 0.44. In this way, two main effects can determine the stability and the magnetic phase transition: a volume increase that produces an AFM to FM transition and the charge transfer effect from H to Fe energetically favors the FM phase. We discuss these behaviors in detail and physically explain the magnetic transition and the overall behavior using a phenomenological Stoner model for these systems.

Original languageEnglish
Article number166147
JournalJournal of Magnetism and Magnetic Materials
StatePublished - 15 Mar 2020


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