ホーム > 研究活動 > 2017年 > First-principles investigation of magnetic compounds NdFe12 and NdFe12X (X=B, C, N, O, F)and their inter-site magnetic couplings

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First-principles investigation of magnetic compounds NdFe12 and NdFe12X (X=B, C, N, O, F)and their inter-site magnetic couplings

J. Appl. Phys. 122, 053901(1-9) (2017)

2017年8月1日(火)

Taro Fukazawa, Hisazumi Akai, Yosuke Harashima, and Takashi Miyake ( https://doi.org/10.1063/1.4996989 )

Abstract

We present a first-principles investigation of NdFe12 and NdFe12X (X = B, C, N, O, and F)crystals with the ThMn12 structure. Intersite magnetic couplings in these compounds, the so-called exchange couplings, are estimated by using Liechtenstein's method. It is found that theNd–Fe couplings are sensitive to the interstitial dopant X, with the Nd–Fe(8j) coupling inparticular reduced significantly for X = N. This suggests that magnetocrystalline anisotropydecays quickly with rising temperature in the X = N system although nitrogenation hasadvantages over other dopants in terms of enhancing low-temperature magnetic properties.The Curie temperature is also calculated from the magnetic couplings by using the mean fieldapproximation. Introduction of X enhances the Curie temperature, with both structural changesand chemical effects found to play important roles in this enhancement.

その他特記事項

The authors are grateful for support from the Elements Strategy Initiative Project under the auspicesof MEXT. This work was also supported by MEXT as a social and scientific priority issue (Creation ofnew functional Devices and high-performance Materials to Support next-generation Industries;CDMSI) to be tackled by using the post-K computer. The computation was partly carried out using thefacilities of the Supercomputer Center, the Institute for Solid State Physics, the University of Tokyo,and the supercomputer of ACCMS, Kyoto University. This research also used computational resourcesof the K computer provided by the RIKEN Advanced Institute for Computational Science through theHPCI System Research project (Project ID:hp170100).


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文部科学省
元素戦略プロジェクト(活動紹介)
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元素戦略拠点

触媒・電池元素戦略拠点
触媒・電池元素戦略研究拠点 (京都大学)
東工大元素戦略拠点
東工大元素戦略拠点 (東京工業大学)
構造材料元素戦略研究拠点
構造材料元素戦略研究拠点 (京都大学)
高効率モーター用磁性材料技術研究組合
高効率モーター用 磁性材料技術研究組合