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.
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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.
The authors declare that they have no conflicts of interest.
Translated by O. Kadkin
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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
- first-principles calculations
- Fe–Rh–Ir alloys
- density of electronic states
- magnetic characteristics