Physics of the Solid State
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The half-metallic properties of Heusler alloys Mn2ScZ (Z=Al, Si, P, Ga, Ge, As, In, Sn, Sb): ab initio study
Baigutlin D. R.
1, Sokolovskiy V. V.
1,2, Miroshkina O. N.
1,3, Buchelnikov V. D.
1,2
1Chelyabinsk State University, Chelyabinsk, Russia
2National University of Science and Technology MISiS, Moscow, Russia
3University of Duisburg-Essen, Duisburg, Germany
2National University of Science and Technology MISiS, Moscow, Russia
3University of Duisburg-Essen, Duisburg, Germany
Email: d0nik1996@mail.ru, vsokolovsky84@mail.ru, miroshkina.on@yandex.ru, buche@csu.ru
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. Keywords: exchange-correlation functional, meta-GGA SCAN, half-metal ferromagnets, Heusler alloys.
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