Первопринципное иследование полуметаллических свойств сплавов Гейслера Mn-=SUB=-2-=/SUB=-ScZ (Z=Al, Si, P, Ga, Ge, As, In, Sn, Sb)

Д.Р. Байгутлин, В.В. Соколовский, О.Н. Мирошкина, В.Д. Бучельников
2021 Physics of the Solid State  
The properties of Heusler alloys of the Mn2ScZ family (Z = Al, Si, P, Ga, Ge, As, In, Sn, Sb) are investigated within the framework of the density functional theory. The PBE GGA and meta-GGA SCAN functionals were used for approximation of the exchange-correlation interactions. Calculations show that PBE does not predict ideal half-metallic behavior, unlike SCAN. It is shown that at Z = P, Si, a transition from the half-metallic state to the metallic one is observed. This effect can be used to develop tunable spintronic devices.
doi:10.21883/ftt.2021.11.51572.18s fatcat:z2q3nw4gabezjk7pl7r3ktw6uu