Geodesic
Magnetic exchange parameters and the Curie temperature of Fe$_{75}$Ga$_{25}$ alloy
Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 16 (2024) no. 3, pp. 62-69

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This paper studies the parameters of the magnetic exchange interaction $J_{ij}$ for the crystal structures of D0$_3$ and L1$_2$ Fe$_{75}$Ga$_{25}$ alloys using the Hamiltonian based on Wannier functions and the density functional theory. The largest ferromagnetic interaction in the first coordination sphere for the L1$_2$ phase was 18 meV, which is 3 meV less than the results obtained using Green's function method. In the D0$_3$ phase the largest ferromagnetic interaction in the first coordination sphere is observed between atoms of different iron sublattices. The difference from the results obtained previously using the Korringa-Kohn-Rostoker method is approximately 10 meV. Using the values of the magnetic exchange parameters, the Curie temperature was calculated in a Monte Carlo simulation. For the L1$_2$ structure, the Curie temperature was estimated to be 1007 K, which is in good agreement with experimental data. However, for the D0$_3$ structure, the estimated Curie temperature of 517 K is lower than the experimental value by about 200 K.
Keywords: Fe-based alloys, first principles calculations, Wannier functions, magnetic exchange parameters, Curie temperature. 
@article{VYURM_2024_16_3_a8,
     author = {M. V. Matyunina and M. A. Zagrebin and V. V. Sokolovskiy and V. D. Buchelnikov},
     title = {Magnetic exchange parameters and the {Curie} temperature of {Fe}$_{75}${Ga}$_{25}$ alloy},
     journal = {Vestnik \^U\v{z}no-Uralʹskogo gosudarstvennogo universiteta. Seri\^a, Matematika, mehanika, fizika},
     pages = {62--69},
     publisher = {mathdoc},
     volume = {16},
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     year = {2024},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/VYURM_2024_16_3_a8/}
}
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M. V. Matyunina; M. A. Zagrebin; V. V. Sokolovskiy; V. D. Buchelnikov. Magnetic exchange parameters and the Curie temperature of Fe$_{75}$Ga$_{25}$ alloy. Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, Tome 16 (2024) no. 3, pp. 62-69. http://geodesic.mathdoc.fr/item/VYURM_2024_16_3_a8/