First-principle calculations for magnetism of Mn-Doped Graphene

Mn doped graphene-based dilute magnetic semiconductors (DMS) are investigated using the first-principle calculation based on density functional theory. In this paper, the Mn-C bond length, formation energy and magnetic moment are calculated in different doping systems and their density of states is made a detailed analysis. It is found that Mn-doped graphene has strong ferromagnetic properties and the magnetic moments of graphene supercells are different with the impurity concentrations. These supercells of a Mn atom substituting a C atom are increasingly stable with extending cells and the 11 X 11 supercell possesses the biggest magnetic moment of 3.8 mu(B) in these systems. The analysis of the density of states indicates the magnetic properties of Mn-doped graphene derive from the p-d exchange mechanism.