Abstract
We investigate the electronic structure and magnetism of an armchair graphene ribbon doped with Mn by first-principles density functional calculations. Mn atoms are doped at the edge of the ribbon, with different densities. The local magnetic moment due to Mn atom is 5 μB/Mn for dilute doping and 4.5 μB/Mn for heavy doping. The structures of Mn doped at both edge of graphene ribbon were optimized in ferromagnetic and antiferromagnetic states to find the stable magnetic states of the two opposite ferromagnetic edges. Our calculations show that the ground state is ferromagnetic for heavy doping and does not have a preferable configuration for dilute doping because of the small energy difference. These structures have application in nanoelectronics and spintronics.
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