A Study of the Structure and Magnetic Properties of FeRh1 – xIrx (x = 0.5–1) Alloys by First-Principles Methods


The structure and magnetic properties of FeRh1 – xIrx alloys (x = 0.5, 0.625, 0.75, 0.875, and 1) are investigated by first-principles methods using the VASP software package. Two types of structures (CuAu and CsCl) are examined in the study. The equilibrium lattice parameters, total energy, and magnetic moment, as well as the total and partial densities of states for the Fe–Rh–Ir system, are obtained. It is shown that the antiferromagnetic structure with a spin configuration of the AFM-III type is energetically favorable for all the studied alloys.

This is a preview of subscription content, log in to check access.

Fig. 1.
Fig. 2.
Fig. 3.
Fig. 4.


  1. 1

    J.-U. Thiele, S. Maat, and E. E. Fullerton, Appl. Phys. Lett. 82, 2859 (2003).

    ADS  Article  Google Scholar 

  2. 2

    O. Kubaschewski, Iron-Binary Phase Diagrams (Springer, New York, 1982).

    Google Scholar 

  3. 3

    X. Gray, D. W. Cooke, and P. Kruger, Phys. Rev. Lett. 108, 257208 (2012).

    ADS  Article  Google Scholar 

  4. 4

    S. Cumpson, P. Hidding, and R. Coehoorn, IEEE Trans. Magn. 36, 2271 (2000).

    ADS  Article  Google Scholar 

  5. 5

    M. Ibarra and P. Algarabel, Phys. Rev. B 50, 4196 (1994).

    ADS  Article  Google Scholar 

  6. 6

    S. Nikitin, G. Myalikgulyev, A. Tishin, M. Annaorazov, K. Asatryan, and A. Tyurin, Phys. Lett. A 148, 363 (1990).

    ADS  Article  Google Scholar 

  7. 7

    K. Chirkova, P. Skokov, L. Schultz, N. V. Baranov, O. Gutfleisch, and T. G. Woodcock, Acta Mater. 106, 15 (2016).

    Article  Google Scholar 

  8. 8

    A. Aliev, A. Batdalov, N. Khanov, A. Kamantsev, V. Koledov, A. Mashirov, V. Shavrov, R. Grechishkin, A. Kaul, and V. Sampath, Appl. Phys. Lett. 109, 202407 (2016).

    ADS  Article  Google Scholar 

  9. 9

    B. Fogarassy, T. Kemeny, L. Pal, and J. Toth, Phys. Rev. 29, 288 (1972).

    ADS  Google Scholar 

  10. 10

    S. Yuasa, Y. Otani, H. Miyajima, and A. Sakuma, IEEE Trans. Magn. Jpn. 9, 202 (1994).

    Article  Google Scholar 

  11. 11

    T. Goto, J. Takahashi, M. Nakamura, T. Hirose, K. Watanabe, and H. Yoshida, J. Magn. Magn. Mater. 226–230, 1656 (2001).

    ADS  Article  Google Scholar 

  12. 12

    O. Pavlukhina, V. Buchelnikov, V. Sokolovskiy, and M. Zagrebin, J. Magn. Magn. Mater. 476, 325 (2019).

    ADS  Article  Google Scholar 

  13. 13

    O. Pavlukhina, V. Sokolovskiy, and V. Buchelnikov, Mater. Today: Proc. 4, 4642 (2017).

    Google Scholar 

  14. 14

    H. Yamada, H. Shimizu, K. Yamamoto, and K. Uebayashi, J. Alloys Compd. 415, 31 (2006).

    Article  Google Scholar 

  15. 15

    G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996).

    ADS  Article  Google Scholar 

  16. 16

    J. Perdew, K. Burke, and M. Enzerhof, Phys. Rev. Lett. 77, 3865 (1996).

    ADS  Article  Google Scholar 

  17. 17

    H. Monkhorst and J. Pack, Phys. Rev. B 13, 5188 (1976).

    ADS  Article  MathSciNet  Google Scholar 

  18. 18

    G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).

    ADS  Article  Google Scholar 

  19. 19

    K. Uebayashi, H. Shimizu, and H. Yamada, Mater. Trans. 47, 456 (2006).

    Article  Google Scholar 

Download references


This work was supported by the Russian Science Foundation (project no. 17-72-20022). V.B. acknowledges support from the MISIS No. K2-2020-018.

Author information



Corresponding author

Correspondence to O. O. Pavlukhina.

Ethics declarations

The authors declare that they have no conflicts of interest.

Additional information

Translated by O. Kadkin

Rights and permissions

Reprints and Permissions

About this article

Verify currency and authenticity via CrossMark

Cite this article

Pavlukhina, O.O., Sokolovskiy, V.V., Buchelnikov, V.D. et al. A Study of the Structure and Magnetic Properties of FeRh1 – xIrx (x = 0.5–1) Alloys by First-Principles Methods. Phys. Solid State 62, 963–967 (2020). https://doi.org/10.1134/S1063783420060219

Download citation


  • first-principles calculations
  • Fe–Rh–Ir alloys
  • density of electronic states
  • magnetic characteristics