Incorporation of iron on the clean and gallium-bilayer GaN(0001) surface

First-principles calculations of the energetic and magnetic properties of Fe incorporation in various sites on clean and Ga-bilayer GaN(0001) surfaces are presented. Employing a thermodynamic approach, the calculated formation energies demonstrate characteristic features in the structural stability and magnetism of Fe incorporated surfaces depending on the growth condition. It is found that the N-rich conditions produce greater magnetization compared to the Ga-rich condition. N-rich magnetization is attributed to the interface formation of FeN layers on the GaN(0001) surface. In addition, calculations for Fe incorporation in Ga-bilayer terminated surface suggest that it is possible to form a FeGa_x ferromagnetic alloy by performing the growth under extreme Ga-rich conditions.