Magnetic parameters of Fe–Al–Ga ternary system: Ab initio calculations

A.F. Abdullin ^a∗ , E.V. Voronina ^a∗∗ , L.V. Dobysheva ^b∗∗∗

^a Kazan Federal University, Kazan, 420008 Russia

^b Udmurt Federal Research Center, Ural Branch, Russian Academy of Sciences, Izhevsk, 426067 Russia

E-mail: ^∗ayazik@bk.ru, ^∗∗Elena.Voronina@kpfu.ru, ^∗∗∗lyuka17@mail.ru

Received February 4, 2020

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DOI: 10.26907/2541-7746.2020.4.455-466

For citation: Abdullin A.F., Voronina E.V., Dobysheva L.V. Magnetic parameters of Fe–Al–Ga ternary system: Ab initio calculations. Uchenye Zapiski Kazanskogo Universiteta. Seriya Fiziko-Matematicheskie Nauki, 2020, vol. 162, no. 4, pp. 455–466. doi: 10.26907/2541-7746.2020.4.455-466. (In Russian)

Abstract

Quantum mechanical calculations of the magnetic parameters in the ternary system Fe–Al–Ga for different contents of Al and Ga were carried out. The equilibrium values of the lattice constant, as well as the average values of magnetic moments and hyperfine magnetic fields were calculated. It was shown that the change in the magnetic parameters during the replacement of aluminum with gallium is mainly due to a change in the lattice parameter. The results obtained were compared with the experimental data.

Keywords: ab initio calculations, ternary system Fe–Al–Ga, magnetic moments, hyperfine magnetic fields

Acknowledgments. This study was supported by the subsidy allocated to Kazan Federal University for the state assignment in the area of scientific activities (project no. 3.7352.2017/8.9) and as part of the state assignment no. AAAA-A17-117022250038-7 of the Ministry of Science and Higher Education of the Russian Federation.

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