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In this study, we investigate the isolated magnetic interactions between twoidentical Fe atoms divacantly-substituted into graphene. Using densityfunctional theory, we simulated the electronic and magnetic properties for asupercell of graphene with spatial variation of the Fe atoms along either thearmchair or zig-zag directions. Overall, we find that the exchange interactionbetween the two Fe atoms fluctuates from ferromagnetic to antiferromagnetic asa function of the spatial distance in the armchair direction. Given the inducedmagnetic moment and increased density of states at the Fermi level by thesurrounding carbon atoms, we conclude that an RKKY-like interaction maycharacterize the exchange interactions between the Fe atoms. Furthermore, weexamined the same interactions for Fe atoms along the zig-zag direction ingraphene and found no evidence for an RKKY interaction as this system showsstandard superexchange between the transition-metal impurities. Therefore, wedetermine that Fe-substituted graphene produces a directional-dependent spininteraction, which may provide stability to spintronic and multifunctionaldevices and applications for graphene.

Spin channel induced directional dependent spin exchange interactions between divacantly substituted Fe atoms in graphene