Fluorine-induced local magnetic moment in graphene: A hybrid DFT study
- Title
- Fluorine-induced local magnetic moment in graphene: A hybrid DFT study
- Author
- 조준형
- Keywords
- graphene; magnetism; self-interaction error; DFT; hybrid functional; fluorinated graphene
- Issue Date
- 2013-05
- Publisher
- Amer Physical SOC
- Citation
- Physical Review B, 2013, 87(17), 174435
- 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 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.
- URI
- http://dx.doi.org/10.1103/PhysRevB.87.174435http://hdl.handle.net/20.500.11754/44584
- ISSN
- 1098-0121; 1550-235X
- DOI
- 10.1103/PhysRevB.87.174435
- Appears in Collections:
- COLLEGE OF NATURAL SCIENCES[S](자연과학대학) > PHYSICS(물리학과) > Articles
- Files in This Item:
- 1304.0811.pdfDownload
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