Curie temperature of Sm${}_2$Fe${}_{17}$ and Nd${}_2$Fe${}_{14}$B: a first-principles study

Abstract

We calculate intersite magnetic couplings for Sm${}_2$Fe${}_{17}$, Nd${}_2$Fe${}_{14}$ and Nd${}_2$Fe${}_{14}$X (X = B, C, N, O, F) using Liechtenstein's formula on the basis of first-principles calculation, and analyze them to investigate the Curie temperature of Sm${}_2$Fe${}_{17}$ and Nd${}_2$Fe${}_{14}$B. We find that the magnetic coupling in the dumbbell bond is strongly ferromagnetic in our calculation, which is against a previous conjecture explaining the low Curie temperature for Sm${}_2$Fe${}_{17}$. The calculated values of the couplings explain the experimentally observed difference in the Curie temperature of Sm${}_2$Fe${}_{17}$ and Nd${}_2$Fe${}_{14}$B. We also address boron's effects on the Curie temperature of Nd${}_2$Fe${}_{14}$B, especially in connection with Kanamori's theory of cobaltization.

5 pages; 7 figures

References in corpus (5)

• Effect of $R$-site substitution and the pressure on stability of $R$Fe${}_{12}$: A first-principles study
• Role of typical elements in Nd${}_2$Fe${}_{14}$$X$ ($X$ = B, C, N, O, F)
• First-principles study of intersite magnetic couplings in NdFe${}_{12}$ and NdFe${}_{12}$X (X = B, C, N, O, F)
• First-principles study of spin-wave dispersion in Sm(Fe${}_{1-x}$Co${}_x$)${}_{12}$
• First-principles study of inter-site magnetic couplings and Curie temperature in RFe${}_{12-x}$Cr${}_x$ (R = Y, Nd, Sm)

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