nucВестник НЯЦ РКNNC RK Bulletin1729-75161729-7885Национальный ядерный центр Республики Казахстан10.52676/1729-7885-2023-2-66-73nuc-516Research ArticleСтатьиПЕРВОПРИНЦИПНЫЕ ИССЛЕДОВАНИЯ СПЛАВОВ ГЕЙСЛЕРА X2FeSiFIRST-PRINCIPLES STUDIES OF X2FeSi HEUSLER ALLOYSМералиН. А.MeraliN. A.

Техническая физика, доцент

Астана

Astana

aisulu-us1980@yandex.kzСолтанбекН. С.SoltanbekN. S.

Астана

Astana

aisulu-us1980@yandex.kzАбуоваФ. У.AbuovaF. U.

Астана

Astana

aisulu-us1980@yandex.kzИнербаевТ. М.InerbaevT. M.

Астана, Новосибирск

Astana, Novosibirsk

aisulu-us1980@yandex.kzНуркеновС. А.NurkenovS. A.

Астана

Astana

aisulu-us1980@yandex.kzhttps://orcid.org/0009-0009-6574-9905АбуоваА. У.AbuovaА. U.

Айсулу Усеновна Абуова

Астана

Astana

aisulu-us1980@yandex.kzНАО «Евразийский национальный университет им. Л.Н. Гумилева»КазахстанL.N. Gumilyov Eurasian National UniversityKazakhstanНАО «Евразийский национальный университет им. Л.Н. Гумилева»; Институт геологии и минералогии им. Соболева РАНКазахстанL.N. Gumilyov Eurasian National University; Sobolev Institute of Geology and MineralogyKazakhstanНАО «Евразийский национальный университет им. Л.Н. Гумилева»; Астанинский международный университетКазахстанL.N. Gumilyov Eurasian National University; Astana International UniversityKazakhstan202306072023026673Copyright © Мерали Н.А., Солтанбек Н.С., Абуова Ф.У., Инербаев Т.М., Нуркенов С.А., Абуова А.У., 20232023Мерали Н.А., Солтанбек Н.С., Абуова Ф.У., Инербаев Т.М., Нуркенов С.А., Абуова А.У.Merali N.A., Soltanbek N.S., Abuova F.U., Inerbaev T.M., Nurkenov S.A., Abuova А.U.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://journals.nnc.kz/jour/article/view/516

В рамках теории функционала плотности изучены характеристики, связанные с электричеством и магнетизмом в сплавах Гейслера как с полной (L21), так и с инверсной (XA) структурой X2FeSi (X = Mn, V). Расчеты проводились на трех различных функционалах: LDA, GGA и мета-GGA. Цель состояла в том, чтобы исследовать энергетическую стабильность структур L21 и XA для этих композиций. Полученные данные показали, что структура ХА является энергетически стабильной для обеих структур. Отмечено, что выбор функционала не оказывает качественного влияния на энергетическую устойчивость фаз. На основе расчетов было установлено, что meta-GGA (SCAN) более точно описывает электронные свойства этих сплавов. В процессе расчетов было установлено, что эти соединения являются полуметаллами. Был проведен анализ с точки зрения местной окружающей среды, чтобы исследовать и понять причины полуметаллической запрещенной зоны и изменения электронных и магнитных свойств, наблюдаемые в соединениях Гейслера. Расчеты также показали, что магнитный момент Mn2FeSi для обеих структур составляет 1,99 µБ/ф.е. Для V2FeSi µ = 2,00 µБ/ф.е. для структуры XA и µ = 2,37 µБ/ф.е. для структуры L21. Эти расчеты согласуются с правилом Слейтера-Полинга для XA-структуры.

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 µB/f.u. With regard to V2FeSi, µ = 2.00 µB/f.u. for structure XA and µ = 2.37 µB/f.u. for structure L21. These calculations are consistent with the Slater-Pauling rule for the XA structure.

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