CrNiZ (Z=Sb, Sn) ЖАРТЫЛАЙ ГЕЙСЛЕР ҚОРЫТПАЛАРЫНЫҢ ҚҰРЫЛЫМДЫҚ ЖӘНЕ ЭЛЕКТРОНДЫҚ ҚАСИЕТТЕРІН AB INITIO ЕСЕПТЕУЛЕРІ НЕГІЗІНДЕ ЗЕРТТЕУ

Бұл мақалада CrNiZ (Z = Sb, Sn) жартылай Гейслер қорытпаларының электрондық және магниттік қасиеттері тығыздық функционалы теориясы (DFT) негізінде кванттық-химиялық әдіспен зерттелді. Есептеулерде жалпыланған градиентті жуықтау (GGA) және мета-GGA (SCAN) алмасу-корреляциялық функционалдары қолданылды. Алынған нәтижелерге сәйкес, CrNiSb қорытпасы жартылай металлдық қасиетті көрсетсе, CrNiSn қорытпасы толық металлдық сипатқа ие екені анықталды. Мета-GGA (SCAN) функционалы CrNiZ қорытпаларының электрондық құрылымын дәлірек сипаттайтын әдіс ретінде таңдалды. Сонымен қатар, CrNiSb қорытпасының магниттік моменті 3 μB-ке тең болып, Слейтер-Полинг ережесіне сәйкес келетіндігі анықталды.

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