Cu atoms induce a new reconstruction in the MnGa(001) surface: An ab-initio study

Abstract

MnGa alloys possess a set of properties that give them a wide range of applications: from Magnetic Tunnel Junctions (MJTs) to semiconductor-magnetic hybrid devices. In the present study, we report a first-principles investigation on a surface reconstruction based on the L10-ordered MnGa (001) with the incorporation of Cu atoms at the surface. We present a comprehensive analysis of the viability of all the possible reconstructions, as well as the structural, electronic, and magnetic properties of the most stable one: a 1 × 2 reconstruction with a Cu-by-Ga substitution at the surface. We propose that this structure may pose as a magnetic catalyst, which would add yet another interesting application to MnGa alloys.