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Electronic structure and magnetic anisotropy of Sm2Fe17Nx

APS March Meeting 2014

2014.03.03-07
(2013.11.15 更新)

H.Akai ( Tokyo Univ, ISSP )
M.Ogura ( Tokyo Univ, ISSP )

Abstract

Electronic structure and magnetic properties of Sm2Fe17Nx are studies on the basis of the first-principles electronic structure calculation in the framework of
the density functional theory within the local density and coherent potential approximations.
The magnetic anisotropy of the system as a function of nitrogen concentration x is discussed by taking account not only of the crystal field effects but also of the effects of the f-electron transfer from Sm to the neighboring sites.
Also discussed is the magnetic transition temperature that is estimated by mapping the system into a Heisenberg model.
The results show the crystalline magnetic anisotropy changes its direction from in-plane to uniaxial ones as x increases.
It takes the maximum value near x = 2.8 and then decreases slightly towards x=3.
The mechanism for these behaviors is discussed in the light of the results of detailed calculations on the bonding properties between Sm and its neighboring N.


研究活動

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東工大元素戦略拠点 (東京工業大学)
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構造材料元素戦略研究拠点 (京都大学)
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