Abstract.
We have studied the electronic structure of the carbon nanotubes which include Fe atomic wire with using the density functional theory. As the stable geometries, we obtained the straight and zigzag wires, which have ferromagnetic and antiferromagnetic alignments, respectively. The antiferromagnets consists of the two ferromagnetic dimers which couple in antiparallel alignment. We presents the band dispersions and the density of states for the magnetic nanotubes. The electronic structure at the Fermi level consists of the Fe 3d and C 2pπ states, which shows a strong hybridization between them.
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Shiroishi, H., Oda, T., Sakashita, H. et al. Structure and magnetism in carbon nanotubes including magnetic wire. Eur. Phys. J. D 43, 129–132 (2007). https://doi.org/10.1140/epjd/e2007-00055-3
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DOI: https://doi.org/10.1140/epjd/e2007-00055-3