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A comprehensive first-principles study of the energetics, electronic andmagnetic properties of Co-doped GaN(0001) thin films are presented and theeffect of surface structure on the magnetic coupling between Co atoms isdemonstrated. It is found that Co atoms prefer to substitute the surface Gasites in different growth conditions. In particular, a CoN/GaN interfacestructure with Co atoms replacing the first Ga layer is preferred under N-richand moderately Ga-rich conditions, while CoGax/GaN interface is found to beenergetically stable under extremely Ga-rich conditions. It's worth noted thatthe antiferromagnetic coupling between Co atoms is favorable in clean GaN(0001)surface, but the existence of FM would be expected to occur as Co concentrationincreased in Ga-bilayer GaN(0001) surface. Our study provides the theoreticalunderstanding for experimental research on Co-doped GaN films and might promisethe Co:GaN system potential applications in spin injection devices.

Energetics and magnetism of Co-doped GaN(0001) surfaces: A first-principles stud