Carrier-mediated long-range ferromagnetism in electron-doped Fe-C-4 and Fe-N-4 incorporated graphene

Article

关键词: AUGMENTED-WAVE METHOD;    ROOM-TEMPERATURE;    POINT-DEFECTS;    SEMICONDUCTORS;   

DOI  :  10.1103/PhysRevB.86.165403

来源: SCIE

【 摘 要 】

Graphene magnetism has been proposed but based on thermodynamically unstable zigzag edges and dangling electrons with broken sublattice symmetry. From results of first-principles calculations, we propose a way to realize thermodynamically stable graphene ferromagnetism by seamlessly incorporating transition metals into the graphene honeycomb network. An Fe atom substituting a carbon-carbon dimer of graphene can result in nearly square-planar covalent bonding between the spin-polarized Fe 3d orbitals and graphene dangling bond states. Dangling bond passivation of the divacancy pore with N and O strongly affects the Fe incorporation into the graphene network in terms of energetics and electronic structure. The Fe-N-4 or Fe-C-4 incorporated graphene is predicted to show long-range ferromagnetism particularly due to carrier mediation when electron doped.

【 授权许可】

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