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Electronic structures and magnetic properties of rare-earth-atom-doped BNNTs

Frontiers of Physics volume 11, Article number: 118101 (2016) Cite this article

Abstract

Stable geometries, electronic structures, and magnetic properties of (8,0) and (4,4) single-walled BN nanotubes (BNNTs) doped with rare-earth (RE) atoms are investigated using the first-principles pseudopotential plane wave method with density functional theory (DFT). The results show that these RE atoms can be effectively doped in BNNTs with favorable energies. Because of the curvature effect, the values of binding energy for RE-atom–doped (4,4) BNNTs are larger than those of the same atoms on (8,0) BNNTs. Electron transfer between RE-5d, 6s, and B-2p, N-2p orbitals was also observed. Furthermore, electronic structures and magnetic properties of BNNTs can be modified by such doping. The results show that the adsorption of Ce, Pm, Sm, and Eu atoms can induce magnetization, while no magnetism is observed when BNNTs are doped with La. These results are useful for spintronics applications and for developing magnetic nanostructures.

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Authors and Affiliations

  1. School of Science, Xi’an Technological University, Xi’an, 710032, China

    Juan Ren, Peng Wang & Chao Ning

  2. College of Electronics and Information Engineering, Xi’an Technological University, Xi’an, 710032, China

    Ning-Chao Zhang

  3. College of Physical Science and Technology, Sichuan University, Chengdu, 610065, China

    Juan Ren & Hong Zhang

  4. Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang, 621900, China

    Xiao-Juan Peng

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  1. Juan Ren
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Correspondence to Juan Ren.

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Ren, J., Zhang, NC., Wang, P. et al. Electronic structures and magnetic properties of rare-earth-atom-doped BNNTs. Front. Phys. 11, 118101 (2016). https://doi.org/10.1007/s11467-015-0533-6

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  • DOI: https://doi.org/10.1007/s11467-015-0533-6

Keywords

  • density functional theory
  • RE atoms
  • single-walled BN nanotubes
  • doping