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Improved tetrahedron method for the Brillouin-zone integration applicable to response functions

TMS 2017

2017年2月28日(火)

Yasutomi Tatetsu, Yoshihiro Gohda, and Shinji Tsuneyuki

Abstract

As reported in several experimental studies for Nd-Fe-B magnets, doping the small amount of transition elements, for example Ni, Cu, Zn, and Ga, into Nd-Fe-B magnets increases the coercivity. We calculated formation energies of transition-metal (TM)-doped Nd2Fe14B bulk and surface systems and the magnetic anisotropy K1 of Nd from first principles in order to understand which elements can improve the magnetic anisotropy K1 of Nd. Here, TM = Al, Si, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge. We used the computational code OpenMX. From the analysis of the formation energies in these systems, we find that the Fe 4c site at the surface is easily replaced by TM atoms. Especially in the surface systems, doping Ni, Cu, Zn, and Ga at the Fe 4c site improves K1 of Nd and the formation energies of these systems are lower than that of other systems.


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