A single particle Hamiltonian for electro-magnetic properties of graphene nanoribbons
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- A single particle Hamiltonian for electro-magnetic properties of graphene nanoribbons
- Lee, Hosik; Wakabayashi, Katsunori; Son, Young-Woo; Miyamoto, Yoshiyuki
- Electromagnetic properties; Electronic band structure; Ferromagnetic state; Graphene nanoribbons; Hopping parameters; Hubbard Hamiltonians; Large scale simulations; Mean-field; Mean-field treatments; Nano-devices; Single particle Hamiltonians; Spin-polarized; Spin-polarized density functional theory; Zigzag edges
- Issue Date
- PERGAMON-ELSEVIER SCIENCE LTD
- CARBON, v.50, no.10, pp.3454 - 3458
- Graphene zigzag edges are known to show the spin polarized ferromagnetic states, which are well described by the mean field treatment of Hubbard model. The parameter of onsite Coulomb interaction U is estimated to be comparable to the kinetic hopping parameter t so as to fit the electronic band structures obtained by the spin-polarized density functional theory (DFT). In this paper, we propose a simple way to transfer the electronic band structures obtained by DFT onto the mean-field Hubbard Hamiltonian by adopting site-dependent U parameter, which is taken as the decaying function from the edge. This approach is applicable to both anti-ferromagnetic and ferromagnetic states between two edges of graphene nanoribbons and will serve to perform the further large-scale simulation of electro-magnetic transport properties of graphene-based nanodevices.
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