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First-principle study of magnetism induced by vacancies in graphene


  • X. Q. Dai


  • J. H. Zhao


  • M. H. Xie
  • Y. N. Tang
  • Y. H. Li
  • B. Zhao


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. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2011

Suggested Citation

  • X. Q. Dai & J. H. Zhao & M. H. Xie & Y. N. Tang & Y. H. Li & B. Zhao, 2011. "First-principle study of magnetism induced by vacancies in graphene," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 80(3), pages 343-349, April.
  • Handle: RePEc:spr:eurphb:v:80:y:2011:i:3:p:343-349
    DOI: 10.1140/epjb/e2011-10955-x

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