A single particle Hamiltonian for electro-magnetic properties of graphene nanoribbons |
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| Authors: | Hosik Lee Katsunori Wakabayashi Young-Woo Son Yoshiyuki Miyamoto |
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| Affiliation: | 1. School of Mechanical and Advanced Materials Engineering, Ulsan National Institute of Science and Technology (UNIST), Unist-gil 100 Eonyang-eup, Ulsan 689-798, South Korea;2. International Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), Namiki 1-1, Tsukuba 305-0044, Japan;3. School of Computational Sciences, Korea Institute for Advanced Study, Hoegiro 87, Dongdaemun-gu, Seoul 130-722, South Korea;4. Graphene Division, Technology Research Association for Single Wall Carbon Nanotube (TASC), Central 2, 1-1-1 Umezono, Tsukuba 305-8568, Japan;5. Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Central 2, 1-1-1 Umezono, Tsukuba 305-8568, Japan |
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| Abstract: | 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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