ホーム > 研究活動 > 2016年 > First principles study on stability and magnetism of NdFe11M and NdFe11MN for M=Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn

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

J. Appl. Phys. 120, 203904 (2016)

2016年11月30日(水)

Yosuke Harashima, Kiyoyuki Terakura, Hiori Kino, Shoji Ishibashi, and Takashi Miyake ( doi.org/10.1063/1.4968798 )

Abstract

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>A02 is nearly unchanged by Co substitution, and nitrogenation to NdFe11Co greatly enhances <r2>A02. This suggests that Co is a good candidate as a substitutional element for NdFe12N.

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CDMSI, MI^2I


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