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First-principle study of magnetism induced by vacancies in graphene

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Abstract.

Spin-polarized density functional theory has been used to study the effects of vacancy defects on the magnetic properties of graphene. Structural optimization shows that introducing a carbon vacancy cluster into a graphene sheet changes the spatial distribution of the neighbor atoms, particularly those located around the vacancy. From spin-polarized DOS and LPDOS calculations, we find that only vacancies containing unpaired electrons show magnetism. These results lead us to formulate a relation between the vacancy-induced magnetic moment and the size and shape of the vacancy clusters in graphene sheet.

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Authors and Affiliations

  1. College of Physics and Information Engineering, Henan Normal University, Xinxiang, Henan, 453007, P.R. China

    X. Q. Dai, J. H. Zhao, Y. N. Tang, Y. H. Li & B. Zhao

  2. Department of Physics, Zhengzhou Teachers College, Zhengzhou, Henan, 450044, P.R. China

    X. Q. Dai

  3. Physics Department, The University of Hong Kong, Hong Kong, P.R. China

    M. H. Xie

Authors
  1. X. Q. Dai
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  2. J. H. Zhao
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  3. M. H. Xie
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  4. Y. N. Tang
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  5. Y. H. Li
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  6. B. Zhao
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Correspondence to X. Q. Dai or J. H. Zhao.

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Dai, X., Zhao, J., Xie, M. et al. First-principle study of magnetism induced by vacancies in graphene. Eur. Phys. J. B 80, 343–349 (2011). https://doi.org/10.1140/epjb/e2011-10955-x

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  • DOI: https://doi.org/10.1140/epjb/e2011-10955-x

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