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Disorder-induced cubic phase in Fe2-based Heusler alloys

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Kiss,  J.
Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Chadov,  S.
Stanislav Chadov, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Fecher,  G. H.
Gerhard Fecher, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Felser,  C.
Claudia Felser, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Kiss, J., Chadov, S., Fecher, G. H., & Felser, C. (2013). Disorder-induced cubic phase in Fe2-based Heusler alloys. Physical Review B, 87(22): 224403, pp. 1-4. doi:10.1103/PhysRevB.87.224403.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0015-1EA8-8
Abstract
Based on the first-principles electronic structure calculations, we analyze the chemical and magnetic mechanisms stabilizing the cubic phase in Fe-2-based Heusler materials, which were predicted to be tetragonal when being chemically ordered. In agreement with recent experimental data, we found that these compounds crystallize within the so-called "inverted" cubic Heusler structure perturbed by a certain portion of the intrinsic chemical disorder. Understanding of these mechanisms is a necessary step to guide the successful future synthesis of the stable Fe-2-based tetragonal phases, which are promising candidates for the rare-earth-free permanent magnets.