FIRST-PRINCIPLES STUDIES OF X₂FeSi HEUSLER ALLOYS

The characteristics related to electricity and magnetism in Heusler alloys with both full (L₂1) and inverse (XA) structures X₂FeSi (X = Mn, V) have been studied within the framework of the Density Functional Theory. Three different methods, namely LDA, GGA, and SCAN, were used to perform calculations. The aim was to investigate the energy stability of the L₂1 and XA structures for these compositions. The findings revealed that the XA structure is energetically stable for both structures. The choice of functional is indicated does not have a qualitative effect on the energy stability of the phases. Based on calculations, it was found that meta-GGA (SCAN) more accurately describes the electronic properties of these alloys. In the process of the calculations, it was found that these compounds are semimetals. An analysis was conducted from a local environment perspective to investigate and understand the reasons behind the semi-metallic band gap and the variations in electronic and magnetic properties observed in Heusler compounds. Calculations also showed that the magnetic moment Mn₂FeSi for both structures was 1.99 µ_B/f.u. With regard to V₂FeSi, µ = 2.00 µ_B/f.u. for structure XA and µ = 2.37 µ_B/f.u. for structure L₂1. These calculations are consistent with the Slater-Pauling rule for the XA structure.

1. M.N. Rasul, A. Javed, M.A. Khan, A. Hussain, Structural stability, mechanical, electronic and magnetic behavior of quaternary ScNiCrX (X = Al, Ga) Heusler alloys under pressure, Mater. Chem. Phys. 222 (2018) 321–332, https://doi.org/10.1016/j.matchemphys.2018.09.015.

2. A. Abada, K. Amara, S. Hiadsi, B. Amrani, First principles study of a new halfmetallic ferrimagnets Mn2-based full Heusler compounds: Mn2ZrSi and Mn2ZrGe, J. Magn. Magn Mater. 388 (2015) 59–67, https://doi.org/10.1016/j.jmmm.2015.04.023.

3. Y. Ze-Jin, G. Qing-He, X. Heng-Na, et al., Pressure-induced magnetic moment abnormal increase in Mn2FeAl and non-continuing decrease in Fe2MnAl via first principles, Sci. Rep. 7 (1) (2017) 16522, https://doi.org/10.1038/s41598-017-16735-1.

4. S. Qi, C.-H. Zhang, B. Chen, J. Shen, N. Chen, First-principles study on the ferrimagnetic half-metallic Mn2FeAs alloy, J. Solid State Chem. 225 (2015) 8–12, https://doi.org/10.1016/j.jssc.2014.11.026.

5. S. Ahmad Khandy, J.-D. Chai, Novel half-metallic L21 structured full-Heusler compound for promising spintronic applications: a DFT-based computer simulation, J. Magn. Magn Mater. (2019) 165289, https://doi.org/10.1016/j. jmmm.2019.165289.

6. Абуова Ф.У., Инербаев Т.М.,Абуова А.У., Каптагай Г.А., Мерәлі Н.А. Солтанбек Н.С. // Электронная структура, магнитные свойства и стабильность сплавов Гейслера Mn2Co1-хVхZ (Z = Al, Ga). Вестник НЯЦ РК, Курчатов. -2020.- №24. – с 22-29

7. Said Bakkar, New Inverse-Heusler Materials with Potential Spintronics Applications Theses. 2207, Southern Illinois University Carbondale, United States, 2017, p. 75p.

8. A.B. Granovskii, E.A. Soboleva, Fadeev, et al., Martensitic phase transition in magnetic thin films based on inverse Mn2FeSi heusler alloys, J. Exp. Theor. Phys.130 (1) (2020) 117–122, https://doi.org/10.1134/s1063776119120033.

9. S.V. Faleev, Y. Ferrante, J. Jeong, M.G. Samant, B. Jones, Parkin, Phys. Rev. 7 (3) (2017), https://doi.org/10.1103/PhysRevApplied.7.034022.

10. Abuova, F., et al., Structural, Electronic and Magnetic Properties of Mn2Co1-xVxZ (Z= Ga, Al) Heusler Alloys: An Insight from DFT Study. Magnetochemistry, 2021. 7(12): p. 159.

11. Abuova, A., et al., Electronic Properties and Chemical Bonding in V2FeSi and Fe2VSi Heusler Alloys. Crystals, 2022. 12(11): p. 1546.

12. H. Z. Luo, H. W. Zhang, Z. Y. Zhu, L. Ma, S. F. Xu, G. H. Wu, X. X. Zhu, C. B. Jiang, and H. B. Xu https://aip.scitation.org/doi/10.1063/1.2903057

13. A. Aryal, S. Bakkar, H. Samassekou, et al., Mn2FeSi: an antiferromagnetic inverse - Heusler alloy, J. Alloys Compd. 823 (2020) 153770, https://doi.org/10.1016/j. jallcom.2020.153770

14. Jianhua Ma, Jiangang He, Dipanjan Mazumdar, et al., Phys. Rev. B 98 (2018), 094410, https://doi.org/10.1103/PhysRevB.98.094410.

15. Oksana N. Draganyuk , Vyacheslav S. Zhandun *, Natalia G. Zamkova https://www.sciencedirect.com/science/article/abs/pii/S0254058421006805

16. Ondrˇej Životský , Katerˇina Skotnicová , Tomáš Cˇ egan , Jan Jurˇica, Lucie Gembalová ,František Zažímal and Ivo Szurman https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8837106/

17. M.A. Zagrebin, V.D. Buchelnikov, V.V. Sokolovskiy, I.A. Taranenko, S.I. Saunina https://www.scientific.net/SSP.215.131

18. I. Galanakis, K. Özdoğan, E. Şaşıoğlu and B. Aktaş 10.1103/PhysRevB.75.092407

19. Blöchl, P. E. Projector augmented−wave method / P. E. Blöchl // Phys. Rev. − 1994. − V. 50, N 24. − P. 17953—17979

20. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).

21. W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965).

22. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).

23. J. Sun, R.C. Remsing, Y. Zhang, Z. Sun, A. Ruzsinszky, H. Peng, Z. Yang, A. Paul, U. Waghmare, X. Wu, M.L. Klein, and J.P. Perdew, Nat. Chem. 8, 831 (2016).

24. J. Sun, B. Xiao, Y. Fang, R. Haunschild, P. Hao, A. Ruzsinszky, G.I. Csonka, G.E. Scuseria, and J.P. Perdew, Phys. Rev. Lett. 111, 106401 (2013).

25. I. Galanakis, P.H. Dederichs, N. Papanikolaou, Slater-Pauling behavior and origin of the half-metallicity of the full-Heusler alloys, Phys. Rev. B 66 (2002) 174429.

26. S. Skaftouros, K. O¨ zdog˘an, E. S¸ as¸ıog˘lu, and I. Galanakis https://www.researchgate.net/publication/232503478_Generalized_Slater Pauling_rule_for_the_inverse_Heusler_compounds

27. N.G. Zamkova, V.S. Zhandun, S.G. Ovchinnikov, I.S. Sandalov, Effect of local environment on moment formation in iron silicides, J. Alloys Compd. 695 (2017) 1213–1222.

28. Абуова Ф.У., Инербаев Т.М.,Абуова А.У., Каптагай Г.А., Мерәлі Н.А. // Структурные, электронные и магнитные свойства Mn2CoZ(Al/Ga) при легировании ванадием. Известия НАН. РК. Казахский национальный университет имени аль-Фараби. 5 (339), 2021. https://doi.org/10.32014/2021.2518-1726.79