mriselMagnetic Resonance in SolidsMagnetic Resonance in Solids2072-5981Kazan Federal University10.26907/mrsej-25101mrisel-276Research ArticleСтатьиDFT study of magnetic order in Fe-Al-based ternary alloysAbdullinA. F.

Kazan 420008

ayazik@bk.ruVoroninaE. V.

Kazan 420008

Kazan Federal UniversityRussian Federation20252101202527125101 (14 pp.)Copyright © Abdullin A.F., Voronina E.V., 20252025Abdullin A.F., Voronina E.V.Abdullin A.F., Voronina E.V.This work is licensed under a Creative Commons Attribution 4.0 License.https://mrsej.elpub.ru/jour/article/view/276

In this study, we utilized quantum-mechanical calculations to explore the electronic structure of binary and ternary Fe-Al-based systems with noncollinear magnetic configurations. Our findings indicate that the ground state of systems, such as Fe9Al7, Fe9Al6B, Fe9Al6Ga, and Fe9Ga6, is not ferromagnetic, but rather exhibits a spin spiral structure in the [111] direction. We analyzed the effects of different types of exchange-correlation potentials, aluminum concentration, relaxation of interatomic distances, substituting atom positions, and spin wave orientations on magnetic properties. Various exchange-correlation potentials consistently demonstrated the dependency of the total energy on the spin spiral q-vector, with the generalized gradient approximation closely matching experimental observations. In the Fe9Al7 unit cell, a spin spiral structure prevails at 43.75% atomic Al, while other compositions favor ferromagnetism. The system can support spin spiral vectors in the [001], [110], and [111] directions, with [111] being the most energetically favorable. The equilibrium state is highly sensitive to the position and type of sp-elements within the unit cell. Overall, our results show that spin spiral structures with the [111] q-vector are energetically favored when the average magnetic moment is approximately 1 μB per Fe atom, which is consistent with Mössbauer data

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The authors declare that there are no conflicts of interest present.