nucВестник НЯЦ РКNNC RK Bulletin1729-75161729-7885Национальный ядерный центр Республики Казахстан10.52676/1729-7885-2025-1-90-95nuc-779Research ArticleСтатьиИССЛЕДОВАНИЕ СТРУКТУРНЫХ И ЭЛЕКТРОННЫХ СВОЙСТВ ПОЛУГЕЙСЛЕРСКИХ СПЛАВОВ CrNiZ (Z=Sb, Sn) НА ОСНОВЕ РАСЧЕТОВ AB INITIOINVESTIGATION OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF HALF-HEUSLER ALLOYS CrNiZ (Z=Sb, Sn) BASED ON AB INITIO CALCULATIONSСолтанбекН. С.SoltanbekN. S.

Astana

Astana

sns.nurgul@mail.ruhttps://orcid.org/0000-0002-1706-1622МерәліН. А.MeraliN. A.

Astana

Astana

nurpeis.93@mail.ruАбуоваА. У.AbuovaA. U.

Astana

Astana

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

Astana

Astana

fatika_82@mail.ruЗәкиеваЖ. Е.ZakiyevaZ. Y.

Astana

Astana

jadira.zakieva@mail.ruhttps://orcid.org/0000-0003-2947-9505ӘбдірашевӨ. К.AbdirashevO. K.

Astana

Astana

omeke_92@mail.ruБазарбекА. Б.BazarbekA. B.

Astana

Astana

nurpeis.93@mail.ruКабдрахимоваГ. Д.KabdrakhimovaG. D.

Astana

Astana

nurpeis.93@mail.ruИнербаевТ. М.InerbaevT. M.

Astana

Astana

nurpeis.93@mail.ruЕвразийский национальный университет им. Л.Н. ГумилеваКазахстанL. N. Gumilyov Eurasian National UniversityKazakhstanМеждународный университет АстанаКазахстанAstana International UniversityKazakhstan202501042025019095Copyright © Солтанбек Н.С., Мерәлі Н.А., Абуова А.У., Абуова Ф.У., Зәкиева Ж.Е., Әбдірашев Ө.К., Базарбек А.Б., Кабдрахимова Г.Д., Инербаев Т.М., 20252025Солтанбек Н.С., Мерәлі Н.А., Абуова А.У., Абуова Ф.У., Зәкиева Ж.Е., Әбдірашев Ө.К., Базарбек А.Б., Кабдрахимова Г.Д., Инербаев Т.М.Soltanbek N.S., Merali N.A., Abuova A.U., Abuova F.U., Zakiyeva Z.Y., Abdirashev O.K., Bazarbek A.B., Kabdrakhimova G.D., Inerbaev T.M.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/779

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.

In this article, the electronic and magnetic properties of half-Heusler alloys CrNiZ (Z = Sb, Sn) were investigated by a quantum chemical method based on density functional theory (DFT). Generalized gradient approximations (GGA) and meta-GGA exchange-correlation functionals (SCAN) were used in the calculations. According to the results obtained, it was found that while the CrNiSb alloy exhibits a half-metallic character, the CrNiSn alloy has a metallic character. The Meta-GGA (SCAN) functional was chosen as a method for a more accurate description of the electronic structure of CrNiZ alloys. In addition, it was found that the magnetic moment of the CrNiSb alloy is 3 µB, which corresponds to the Slater-Pauling rule. 

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