First-principles study on stability and magnetism of NdFe11M and NdFe11MN for M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn

Recently synthesized NdFe12N has excellent magnetic properties, while it is thermodynamically unstable. Using the first-principles method, we study the effect of substitutional 3d transition metal elements to the mother compound NdFe12. We find that Co has a positive effect on the stability of the T...

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Bibliographic Details
Published in:Journal of applied physics 2016-11, Vol.120 (20)
Main Authors: Harashima, Yosuke, Terakura, Kiyoyuki, Kino, Hiori, Ishibashi, Shoji, Miyake, Takashi
Format: Article
Language:English
Subjects:
Applied physics
Chromium
Copper
First principles
Magnetic properties
Magnetism
Manganese
Nickel
Nitrogenation
Structural stability
Substitutes
Titanium
Transition metals
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Summary:Recently synthesized NdFe12N has excellent magnetic properties, while it is thermodynamically unstable. Using the first-principles method, we study the effect of substitutional 3d transition metal elements to the mother compound NdFe12. We find that Co has a positive effect on the stability of the ThMn12 structure. In contrast to Ti substitution, Co substitution does not reduce the magnetization significantly. The crystal field parameter 〈r2〉A20 is nearly unchanged by Co substitution, and nitrogenation to NdFe11Co greatly enhances 〈r2〉A20. This suggests that Co is a good candidate as a substitutional element for NdFe12N.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4968798