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

Abstract

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.