First-Principle Calculations for Magnetism of Mn-Doped Graphene

Abstract:

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 11×11 supercell possesses the biggest magnetic moment of 3.8μB 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.

• Periodical: Advanced Materials Research (Volume 709)
• Pages: 184-187
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.709.184
• Online since: June 2013
• Authors: Jia Jia Liu, Tian Min Lei, Yu Ming Zhang, Pei Ting Ma, Zhi Yong Zhang
• Keywords: Doping, Ferromagnetic Properties, First-Principle, Graphene (GR)

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