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Crystal field parameters with Wannier functions: Application to R2Fe14B systems

The 3rd International Conference of AUMS

2014.10.28-11.2
(2015.03.16 更新)

Takuya Yoshioka(Tohoku University), Hiroki Tsuchiura(Tohoku University), Pavel Novák(ASCR)

Abstract

To reveal the coercivity mechanism of sintered Nd-Fe-B magnets is crucially important from not only scientific interests. To this end, we need to clarify the magnetic properties of the crystalline Nd2Fe14B as the main phase of Nd-Fe-B from microscopic perspective. For deeper understanding of the coercivity mechanism, it is necessary to study the crystal field around the Nd ions which is the origin of the magnetic anisotropy of Nd ion. In this study, we investigate the crystal field parameters (CFPs) in Nd2Fe14B by recently developed first-principles approach, which is based on Wannier functions. In this method, it is known that the dependence of the muffin-tin radius is diminished, compared to the conventional method. By using the CFPs, we can determine the most stable direction of the magnetization. It has been known experimentally that R2Fe14B systems undergo the spin-reorientation transition when R=Nd, Ho, Er, Tm Yb. Therefore, to check the R-dependence of the spin-reorientation can be a reasonable criterion for the validity of our CFPs estimation.



研究活動

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