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# Effect of R-site substitution and the pressure on stability of RFe12:A first-principles study

Journal of Applied Physics 124, 163902 (2018);

2018年10月18日（木）

Yosuke Harashima, Taro Fukazawa, Hiori Kino, and Takashi Miyake ( https://doi.org/10.1063/1.5050057 )

## Abstract

We theoretically study the structural stability of RFe12 with the ThMn12 structure (R: rare-earth element, La, Pr, Nd, Sm, Gd, Dy, Ho, Er, Tm, Lu, Y, or Sc, or group-IV element, Zr or Hf)based on density functional theory. The formation energy has a strong correlation with theatomic radius of R. The formation energy relative to simple substances decreases as theatomic radius ecreases, except for R ¼ Sc and Hf, while that relative to R2Fe17 and bcc Fehas a minimum for R ¼ Dy. The present results are consistent with recent experimentalreports in which the partial substitution of Zr at R sites stabilizes RFe12-type compounds withR ¼ Nd or Sm. Our results also suggest that the partial substitution of Y, Dy, Ho, Er, or Tm forNd or Sm is a possible way to enhance the stability of the ThMn12 structure. Underhydrostatic pressure, the formation enthalpy decreases up to 6GPa and then starts toincrease at higher pressures. Published by AIP Publishing.

### その他特記事項

The authors would like to thank Kiyoyuki Terakura, Shoji Ishibashi, Satoshi Hirosawa, and Hisazumi Akai for fruitful discussions. This work was supported by the Elements Strategy Initiative Project under the auspices of MEXT, by the “Materials research by Information Integration” Initiative (MI${}^{2}$ I) project of the Support Program for Starting Up Innovation Hub from the Japan Science and Technology Agency (JST), and also by MEXT as a social and scientific priority issue (Creation of new functional Devices and high-performance Materials to Support next-generation Industries; CDMSI) to be tackled by using a post-K computer. Computations were partly carried out using the facilities of the Supercomputer Center, the Institute for Solid State Physics, the University of Tokyo, and the supercomputer of ACCMS, Kyoto University and the K computer provided by the RIKEN Advanced Institute for Computational Science (Project Nos. hp150014, hp160227, hp170100, and hp170269).

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