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

TL;DR

This study uses first-principles calculations to analyze the electronic and magnetic properties of Mn$_2$RuZ alloys and their MgO heterojunctions, revealing robust half-metallicity and interface characteristics relevant for spintronic applications.

Contribution

It provides new insights into the electronic structure and interface stability of Mn$_2$RuZ/MgO heterojunctions, highlighting the preservation of spin polarization.

Findings

Mn$_2$RuZ alloys are ferrimagnetic with half-metallic electronic structure.

MnAl- or MnGe-terminated interfaces are energetically favorable.

High spin polarization is maintained in Mn$_2$RuAl/MgO junction regardless of termination.

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.