A quantum explanation of the magnetic properties of Mn-doped graphene

doi:10.1088/1674-1056/22/11/117502

Abstract Mn-doped graphene is investigated using first-principles calculations based on the density functional theory (DFT). The magnetic moment is calculated for systems of various sizes, and the atomic populations and the density of states (DOS) are analyzed in detail. It is found that Mn doped graphene-based diluted magnetic semiconductors (DMS) have strong ferromagnetic properties, the impurity concentration influences the value of the magnetic moment, and the magnetic moment of the 8×8 supercell is greatest for a single impurity. The graphene containing two Mn atoms together is more stable in the 7×7 supercell. The analysis of the total DOS and partial density of states (PDOS) indicates that the magnetic properties of doped graphene originate from the p–d exchange, and the magnetism is given a simple quantum explanation using the Ruderman–Kittel–Kasuya–Yosida (RKKY) exchange theory.

Keywords: graphene first-principles calculation doping ferromagnetic properties

Received: 12 March 2013
Revised: 24 June 2013
Accepted manuscript online:

PACS:	75.25.-j	(Spin arrangements in magnetically ordered materials (including neutron And spin-polarized electron studies, synchrotron-source x-ray scattering, etc.))
	74.25.Ha	(Magnetic properties including vortex structures and related phenomena)
	71.20.-b	(Electron density of states and band structure of crystalline solids)

Fund: Project supported by the National Science and Technology Major Project of the Ministry of Science and Technology of China (Grant No. 2011ZX02707).

Corresponding Authors: Lei Tian-Min
E-mail: tmlei@mail.xidian.edu.cn

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Lei Tian-Min (雷天民), Liu Jia-Jia (刘佳佳), Zhang Yu-Ming (张玉明), Guo Hui (郭辉), Zhang Zhi-Yong (张志勇) A quantum explanation of the magnetic properties of Mn-doped graphene 2013 Chin. Phys. B 22 117502

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A quantum explanation of the magnetic properties of Mn-doped graphene

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