Fluorine-induced local magnetic moment in graphene: A hybrid DFT study

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 isolated 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 isolated F adatom on graphene predicts not only a spin-polarized ground state with a spin moment of 1 bohr magneton, 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.

5 pages, 4 figures

References in corpus (13)

• The electronic properties of graphene
• The structure of suspended graphene sheets
• Control of graphene's properties by reversible hydrogenation
• Magnetism in Graphene Induced by Single-Atom Defects
• Localization and delocalization errors in density functional theory and implications for band-gap prediction
• Emergence of magnetism in graphene materials and nanostructures
• Hydrogen on graphene: Electronic structure, total energy, structural distortions, and magnetism from first-principles calculations
• Magnetic Moment Formation in Graphene Detected by Scattering of Pure Spin Currents
• Localized Magnetic States in Graphene
• Colossal negative magnetoresistance in dilute fluorinated graphene
• Chlorine Adsorption on Graphene: Chlorographene
• Evidence for spin-flip scattering and local moments in dilute fluorinated graphene
• Magnetism in C or N-doped MgO and ZnO: density-functional study of impurity pairs

Cited by in corpus (11)

• Graphene Spintronics
• Tunable Magnetic Semiconductor Behavior Driven by Half-Filled One Dimensional Band in Zigzag Phosphorene Nanoribbons
• Spin-orbit coupling in fluorinated graphene
• Ferromagnetism in nitrogen doped graphene
• Contrasting interedge superexchange interactions of graphene nanoribbons embedded in h-BN and graphane
• Micro and nano patternable magnetic carbon
• Gate-tunable magnetism of C adatoms on graphene
• Spin relaxation in fluorinated single and bilayer graphene
• Kondo effect due to a hydrogen impurity in graphene: a multichannel Kondo problem with diverging hybridization
• Critical temperature of two-dimensional hydrogenated multilayer graphene-based diluted ferromagnet
• Partial preservation of chiral symmetry and colossal magnetoresistance in adatom doped graphene