• 文献标题:   Fluorine-induced local magnetic moment in graphene: A hybrid DFT study
  • 文献类型:   Article
  • 作  者:   KIM HJ, CHO JH
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Hanyang Univ
  • 被引频次:   35
  • DOI:   10.1103/PhysRevB.87.174435
  • 出版年:   2013

▎ 摘  要

Recent experimental evidence that fluorinated graphene creates local magnetic moments around F adatoms has not been supported by semilocal density-functional theory (DFT) calculations where the adsorption of an F adatom induces no magnetic moment in graphene. Here, we show that such an incorrect prediction of the nonmagnetic ground state is due to the self-interaction error inherent in semilocal exchange-correlation functionals. The present hybrid DFT calculation for an F adatom on graphene predicts not only a spin-polarized ground state with a spin moment of similar to 1 mu(B), but also a long-range spin polarization caused by the bipartite nature of the graphene lattice as well as the induced spin polarization of the graphene states. The results provide support for the experimental observations of local magnetic moments in fluorinated graphene.