ホーム > 研究活動 > 口頭発表(2018) > First-principles study on the magnetic properties and structural stability of Nd2Fe14X (X = B, C, N, O, F)

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First-principles study on the magnetic properties and structural stability of Nd2Fe14X (X = B, C, N, O, F)

ICM2018(San Francisco, USA)

2018年7月20日(金)

Yasutomi Tatetsu, Yosuke Harashima, Takashi Miyake, and Yoshihiro Gohda

Abstract

In this study, we investigated the effect of B on the electronic states and magnetism of Nd2Fe14B through first-principles calculations. We used the computational package OpenMX which is based on pseudopotentials and pseudo-atomic-orbital basis functions. Our results show that B does not improve the magnetic moment and magnetization of Nd2Fe14B from a chemical and magnetovolume effect aspect, although it does stabilize the structure of Nd2Fe14B. The effects of other light elements, C, N, O, and F, on Nd2Fe14X, have also been presented systematically in terms of the system’s stability, magnetic moment, magnetization, and magnetic anisotropy of Nd2Fe14X. Formation energy calculation for Nd2Fe14X is consistent with experimental results showing that Nd2Fe14B and Nd2Fe14C can exist stably.


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文部科学省

文部科学省
元素戦略プロジェクト(活動紹介)
NIMS磁石パートナーシップ

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