Ab-initio study of electronic and magnetic properties of Mn${}_2$RuZ/MgO (001) heterojunctions (Z= Al, Ga, Si, Ge)

Abstract

Using first-principles calculations, we studied Mn${}_2$RuZ (Z=Al, Ga, Si, Ge) and their heterojunctions with MgO along (001) direction. All these alloys possess Hg${}_2$CuTi-type inverse Heusler alloy structure and ferrimagnetic ground state. Our study reveals the half-metallic electronic structure with highly spin-polarized ${\Delta }_1$ band, which is robust against atomic disorder. Next we studied the electronic structure of Mn${}_2$RuAl/MgO and Mn${}_2$RuGe/MgO heterojunctions. We found that the MnAl- or MnGe-terminated interface is energetically more favorable compared to the MnRu-terminated interface. Interfacial states appear at the Fermi level in the minority-spin gap for the Mn${}_2$RuGe/MgO junction. We discuss the origin of these interfacial states in terms of local environment around each constituent atom. On the other hand, in the Mn${}_2$RuAl/MgO junction, high spin polarization of bulk Mn${}_2$RuAl is preserved independent of its termination.

arXiv comment15 pages, 7 figures

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• IrCrMnZ (Z=Al, Ga, Si, Ge) Heusler alloys as electrode materials for MgO-based magnetic tunneling junctions: A first-principles study