Role of typical elements in Nd2Fe14X ( X=B , C, N, O, F)

@article{Tatetsu2018RoleOT,
  title={Role of typical elements in 
Nd2Fe14X
 (
X=B
, C, N, O, F)},
  author={Yasutomi Tatetsu and Yosuke Harashima and Takashi Miyake and Yoshihiro Gohda},
  journal={Physical Review Materials},
  year={2018}
}
The magnetic properties and structural stability of Nd$_{2}$Fe$_{14}X$ ($X$ = B, C, N, O, F) are theoretically studied by first-principles calculations focusing on the role of $X$. We find that B reduces the magnetic moment (per formula unit) and magnetization (per volume) in Nd$_{2}$Fe$_{14}$B. The crystal-field parameter $A_2^0 \langle r^2 \rangle$ of Nd is not enhanced either, suggesting that B has minor roles in the uniaxial magnetocrystalline anisotropy of Nd. These findings are in… 

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  • C. PatrickJ. Staunton
  • Physics, Materials Science
    Journal of physics. Condensed matter : an Institute of Physics journal
  • 2019
A method of calculating crystal field coefficients of rare-earth/transition-metal (RE-TM) magnets within density-functional theory (DFT) is presented, and it is argued that this simple approach may be useful for large-scale computational screening of new magnetic materials.

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