中国物理B ›› 2013, Vol. 22 ›› Issue (11): 117502-117502.doi: 10.1088/1674-1056/22/11/117502

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

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

雷天民a, 刘佳佳a, 张玉明b, 郭辉b, 张志勇c   

  1. a School of Advanced Materials and Nanotechnology, Xidian University, Xi’an 710071, China;
    b School of Microelectronics, Xidian University, Xi’an 710071, China;
    c School of Information Technology, Northwest University, Xi’an 710069, China
  • 收稿日期:2013-03-12 修回日期:2013-06-24 出版日期:2013-09-28 发布日期:2013-09-28
  • 基金资助:
    Project supported by the National Science and Technology Major Project of the Ministry of Science and Technology of China (Grant No. 2011ZX02707).

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

Lei Tian-Min (雷天民)a, Liu Jia-Jia (刘佳佳)a, Zhang Yu-Ming (张玉明)b, Guo Hui (郭辉)b, Zhang Zhi-Yong (张志勇)c   

  1. a School of Advanced Materials and Nanotechnology, Xidian University, Xi’an 710071, China;
    b School of Microelectronics, Xidian University, Xi’an 710071, China;
    c School of Information Technology, Northwest University, Xi’an 710069, China
  • Received:2013-03-12 Revised:2013-06-24 Online:2013-09-28 Published:2013-09-28
  • Contact: Lei Tian-Min E-mail:tmlei@mail.xidian.edu.cn
  • Supported by:
    Project supported by the National Science and Technology Major Project of the Ministry of Science and Technology of China (Grant No. 2011ZX02707).

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摘要： 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.

关键词: graphene, first-principles calculation, doping, ferromagnetic properties

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.

Key words: graphene, first-principles calculation, doping, ferromagnetic properties

中图分类号:  (Spin arrangements in magnetically ordered materials (including neutron And spin-polarized electron studies, synchrotron-source x-ray scattering, etc.))

  • 75.25.-j
74.25.Ha (Magnetic properties including vortex structures and related phenomena) 71.20.-b (Electron density of states and band structure of crystalline solids)