Interfacial magnetic coupling and orbital hybridization for D022-Mn3Ga/Fe films

Abstract Interfacial magnetic coupling interactions between D 0 22 -Mn 3 Ga and ultrathin Fe films were studied using first principles calculations. Based on the calculations of surface energy and interface energy, it is demonstrated that Mn-Ga/Fe is the most stable interfacial structure. As a result, four possible coupling states between D 0 22 -Mn 3 Ga and Fe films may be present by considering the relative direction of magnetic moment for the interfacial and inner-layer Mn atoms. Their corresponding energies were calculated by varying the Fe atomic layer thicknesses from 1 to 6 monolayers. It is found that the antiferromagnetic coupling energy in D 0 22 -Mn 3 Ga/Fe films with an anti-parallel magnetic moment of the interfacial and inner-layer Mn atoms is the smallest one, regardless of the Fe layer numbers. The possible mechanism about the antiferromagnetic interactions between D 0 22 -Mn 3 Ga and ultrathin Fe films was analyzed by the orbital-resolved electronic density of states.