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Exchange Correlation Effects in Modulated Martensitic Structures of the Mn2NiGa Alloy

  • ELECTRICAL AND MAGNETIC PROPERTIES
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Abstract

This study is devoted to ab initio calculations of the ground state properties of the Mn2NiGa Heusler alloy in the austenitic and martensitic phases. The calculations were performed using an approach in which exchange correlation effects are taken into account via the generalized and metageneralized gradient approximations. The martensitic phase includes four low symmetry structures: the tetragonal unmodulated and three-, five-, and seven-layer modulated monoclinic structures. It is shown that both approximations predict the martensitic transformation between the cubic austenitic and unmodulated martensitic phases, as well as the presence of modulated structures in the martensitic phase. However, the considered approximations lead to opposite behaviors of the energy of the structures and the modulation amplitude with an increase in the modulation period. Namely, these characteristics increase within the generalized gradient approximation and decrease within the metageneralized gradient approximation.

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Funding

This study was supported by grant no. 17-72-20022 from the Russian Science Foundation (calculations in the metageneralized gradient approximation) and within State assignment no. 075-01391-22-00 from the Ministry of Education and Science of the Russian Federation (calculations in the generalized gradient approximation).

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Authors and Affiliations

  1. Chelyabinsk State University, 454001, Chelyabinsk, Russia

    K. R. Erager, D. R. Baigutlin, V. V. Sokolovskiy & V. D. Buchelnikov

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  1. K. R. Erager
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  2. D. R. Baigutlin
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  3. V. V. Sokolovskiy
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  4. V. D. Buchelnikov
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Correspondence to K. R. Erager.

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Translated by O. Kadkin

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Erager, K.R., Baigutlin, D.R., Sokolovskiy, V.V. et al. Exchange Correlation Effects in Modulated Martensitic Structures of the Mn2NiGa Alloy. Phys. Metals Metallogr. 123, 375–380 (2022). https://doi.org/10.1134/S0031918X22040044

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