Understanding the stability of Fe incorporation within Mn3N2(0Â 0Â 1) surfaces: An ab-initio study

- The Fe incorporation into inner layers of the Mn3N2 surfaces is stable in all range of chemical potential.
- Displaced Mn atoms forming cluster-like structures induce the stability of incorporated Fe atoms.
- Antiferromagnetic alignment in the [0 0 1] direction and in-plane Ferromagnetic Fe-Fe and Fe-Mn alignments are the same as in Mn3N2 bulk structure.
- Incorporated Fe layers contribute to the metallic character of these surfaces.