ИССЛЕДОВАНИЕ СТРУКТУРНЫХ И ЭЛЕКТРОННЫХ СВОЙСТВ ПОЛУГЕЙСЛЕРСКИХ СПЛАВОВ CrNiZ (Z=Sb, Sn) НА ОСНОВЕ РАСЧЕТОВ AB INITIO

В этой статье электронные и магнитные свойства полуГейслерских сплавов CrNiZ (Z = Sb, Sn) были исследованы квантово-химическим методом на основе теории функционала плотности (DFT). В расчетах использовались обобщенные градиентные аппроксимации (GGA) и обменно-корреляционные функционалы мета-GGA (SCAN). Согласно полученным результатам, было обнаружено, что в то время как сплав CrNiSb проявляет полуметаллический характер, сплав CrNiSn имеет металлический характер. Функционал Мета-GGA (SCAN) был выбран в качестве метода более точного описания электронной структуры сплавов CrNiZ. Кроме того, было обнаружено, что магнитный момент сплава CrNiSb равен 3 μB, что соответствует правилу Слейтера-Полинга.

1. Gilleßen M., Dronskowski R. A combinatorial study of full Heusler alloys by first‐principles computational methods // Journal of computational chemistry. – 2009. – Vol. 30, Issue 8. – P. 1290–1299.

2. Galanakis I. Appearance of half-metallicity in the quaternary Heusler alloys // Journal of Physics: Condensed Matter. – 2004. – Vol. 16, Issue 18. – P. 3089.

3. Zhang M. et al., Half-metallic ferromagnetism in hypothetical semi-Heusler alloys NiV M (M= P, As, Sb, S, Se, and Te) // Journal of applied physics. – 2004. – Vol. 95, Issue 11. – P. 7219–7221.

4. Shishidou T., Freeman A., Asahi R. Effect of GGA on the half-metallicity of the itinerant ferromagnet CoS2 // Physical Review B. – 2001. – Vol. 64, Issue 18. – P. 180401.

5. Galanakis I. Surface half-metallicity of CrAs in the zincblende structure // Physical Review B. – 2002. – Vol. 66, Issue 1. – P. 012406.

6. Stroppa A. et al. Electronic structure and ferromagnetism of Mn-doped group-IV semiconductors // Physical Review B, – 2003. – Vol. 68, Issue 15. – P. 155203.

7. Kusakabe K. et al. New half-metallic materials with an alkaline earth element // Journal of Physics: Condensed Matter. – 2004. – Vol. 16, Issue 48. – P. S5639.

8. Kandpal H.C. et al. Electronic structure, magnetism and disorder in the Heusler compound Co2TiSn // Journal of Physics D: Applied Physics. – 2007. – Vol. 40, Issue 6. – P. 1587.

9. Miura Y., Nagao K., Shirai M. Atomic disorder effects on half-metallicity of the full-Heusler alloys Co2 (Cr1−x Fex) Al: A first-principles study // Physical Review B. – 2004. – Vol. 69, Issue 14. – P. 144413.

10. Fecher G.H. et al. Slater-Pauling rule and Curie temperature of Co2-based Heusler compounds // Journal of applied physics. – 2006. – Vol. 99, Issue 8. – P. 08J106-1–08J1069.

11. Lenssen,K.-M.H. Magnetoresistive Sensors and Memory // In book: Frontiers of Multifunctional Nanosystems. – Dordrecht, 2002. – P. 431–452.

12. Caballero J. et al. Magnetoresistance of NiMnSb-based multilayers and spin valves // Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films. – 1998. – Vol. 16, Issue 3. – P. 1801–1805.

13. Hordequin C., Nozieres J., Pierre J. Half metallic NiMnSb-based spin-valve structures // Journal of magnetism and magnetic materials. – 1998. – Vol. 183, Issue 1-2. – P. 225–231.

14. Zhang Y., Wang W. et al. Structure and magnetic properties of Fe2NiZ (Z=Al, Ga, Si and Ge) Heusler alloys // Physica B Condensed Matter. – 2013. – Vol. 420. – P. 86– 89.

15. Midhunlal P. et al. Near total magnetic moment compensation with high Curie temperature in Mn2V0.5Co0.5Z (Z= Ga, Al) Heusler alloys // Journal of Physics D: Applied Physics. – 2018. – Vol. 51, Issue 7. – P. 075002-1075002–10.

16. Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple // Physical review letters. – 1996. – Vol. 77, Issue 18. – P. 3865–3868.

17. Kresse G., Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set // Computational materials science. – 1996. – Vol. 6, Issue 1. – P. 15–50.

18. Kresse G., Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set // Physical review B. – 1996. – Vol. 54, Issue 16. – P. 11169–11186.

19. Kresse G., Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method // Physical review b. – 1999. – Vol. 59, Issue 3. – P. 1758

20. Manz T.A., Limas N.G. Introducing DDEC6 atomic population analysis: part 1. Charge partitioning theory and methodology // RSC advances. – 2016. – Vol. 6, Issue 53. – P. 47771–47801.

21. Abuova F. et al. Structural, Electronic and Magnetic Properties of Mn2Co1-xVxZ (Z= Ga, Al) Heusler Alloys: An Insight from DFT Study // Magnetochemistry. – 2021. – Vol. 7, Issue 12. – P. 159-1–159-12.

22. Абуова Ф. и др. Структурные, электронные и магнитные свойства Mn2CoZ (Al/Ga) при легировании ванадием // Известия НАН РК. – 2021. – № 5. – С. 6– 16

23. Абуова Ф. и др. Электронная структура, магнитные свойства и стабильность сплавов Гейслера Mn2Co1− x VxZ (Z= Al, Ga) // Вестник НЯЦ РК. – 2020. – № 4. – С. 24–28. https://doi.org/10.52676/1729-7885-2020-4-24-28

24. Abuova A., Merali N., Abuova, F. et al. Electronic Properties and Chemical Bonding in V2FeSi and Fe2VSi Heusler Alloys // Crystals. – 2022. – Vol. 12, Issue 11. – P. 1546-1-1546-13.

25. Merali N.A., Soltanbek N.S., Abuova F.U., Inerbaev T.M., Nurkenov S.A., Abuova А.U. First-principles studies of X2FeSi Heusler alloys // NNC RK Bulletin. – 2023. – No. 2. – P. 66–73. https://doi.org/10.52676/1729-7885-2023-2-66-73

26. Draganyuk O.N., Zhandun V.S., Zamkova N.G. Halfmetallicity in Fe2MnSi and Mn2FeSi heusler compounds: A comparative ab initio study // Materials Chemistry and Physics. – 2021. – Vol. 271. – P. 124897-1–124897-87.

27. Savin A. et al. ELF: The electron localization function // Angewandte Chemie International Edition in English. – 1997. – Vol. 36, Issue 17. – P. 1808–1832.

28. Seredina M. et al. Magnetic and transport properties of asprepared Mn2CoGa // Journal of Magnetism and Magnetic Materials. – 2019. – Vol. 470. – P. 55–58.

29. Ghimire M. P. et al. First principles study of the electronic and magnetic properties of semi-Heusler alloys NiXSb (X= Ti, V, Cr and Mn) // Journal of alloys and compounds. – 2011. – Vol. 509. – No. 41. – P. 9742– 9752.

30. Kulkova S. E. et al. The electronic structure and magnetic properties of full-and half-Heusler alloys // Materials transactions. – 2006. – Vol. 47. – No. 3. – P. 599–606.

31. Al-zyadi J. M. K., Gao G. Y., Yao K. L. First-principles investigation of the structural and electronic properties of bulk full-Heusler alloy Mn2CoSn and its (0 0 1) surface // Journal of alloys and compounds. – 2013. – Vol. 565. – P. 17–21.