Spin-polarized states in zigzag-edge graphene nanostrips

ORAL

Abstract

Zigzag-edge graphene nanostrips (GNSs) are known to exhibit localized edge states in the vicinity of the Fermi level. It has previously been reported that these edge states are ferrimagnetic. We present a study based on first-principle DFT and Hubbard model calculations that confirm the ferrimagnetic nature of the edge states. By comparing the results, we have estimated the Hubbard U to be approximately 2.7 eV. Energy dispersions, spin polarizations, and total energies are calculated for various widths of the nanostrips. In both our approaches, we find that the ferrimagnetic states have lower energy than the spin-restricted solution.

*This work was supported by the NRC, ONR, and DoD HPCMO CHSSI program.

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Authors

  • John W. Mintmire

    • Oklahoma State University, Stillwater, OK, USA.
    • Department of Physics, Oklahoma State University, Stillwater, OK 74078.
    • Oklahoma State University

  • Junwen Li

    • Department of Physics, Oklahoma State University, Stillwater, OK 74078.
    • Oklahoma State University

  • Daniel Gunlycke

    • Naval Research Laboratory
    • Chemistry Division, Naval Research Laboratory, Washington, DC 20375.

  • Carter White

    • Naval Research Laboratory
    • Chemistry Division, Naval Research Laboratory, Washington, DC 20375.