Electronic structure and magnetic anisotropy of Sm2Fe17Nx
APS March Meeting 2014
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.
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.
