Proceedings of the Korean Vacuum Society Conference (한국진공학회:학술대회논문집)
- 2013.08a
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- Pages.127.1-127.1
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- 2013
Fluorine-Induced Local Magnetic Moment in Graphene: A hybrid DFT study
- Kim, Hyeon-Jung (Department of Physics and Research Institute for Natural Sciences, Hanyang University) ;
- Jo, Jun-Hyeong (Department of Physics and Research Institute for Natural Sciences, Hanyang University)
- Published : 2013.08.21
Abstract
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