J. Semicond. > 2015, Volume 36 > Issue 8 > 082003, doi: 10.1088/1674-4926/36/8/082005
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SEMICONDUCTOR PHYSICS

First-principles calculations of half-metallic ferromagnetism in zigzag boron-nitride nanoribbons jointed with a single Fe-chain

Kaiwu Luo, Lingling Wang, Quan Li, Tong Chen and Liang Xu

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 Corresponding author: Lingling Wang, Email: llwang@hnu.edu.cn

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Abstract: First-principles calculations have been used to research the electronic structure and magnetic properties of zigzag boron nitride nanoribbons (ZBNNRs) terminated/jointed by armchair dimer-Fe chains (respectively called Fe-terminated ZBNNRs and Fe-jointed ZBNNRs). The Fe-terminated ZBNNRs is a semiconductor for different ribbon widths, and the Fe-jointed ZBNNRs become half-metallic regardless of the ribbon width. The magnetism of both structures mainly stems from the Fe atoms. It is found that the self-metallicity of the Fe-jointed ZBNNRs results from the strong interaction between the 3d orbitals of Fe atoms and the 2p orbitals of N atoms. The stability of the Fe-jointed ZBNNRs under room temperature has been confirmed by molecular dynamics simulation. This kind of half-metal property means a selectivity for the two different electrons, it can be applied to spintronics devices. Other transition-metal jointed ZBNNRs are also studied, which can be metals, half-metals or semiconductors with different ground states.

Key words: first-principles calculations, electronic structure, boron nitride nanoribbons



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Fig. 1.  The top and side views of structures of Fe-jointed-8ZBNNRs and Fe-terminated-8ZBNNRs in (a) and (b), respectively. The bond lengths of Fe-Fe, Fe-N and B-N and the relative band angles of the above two structures are labeled in (c) and (d). (e) A profile of the binding process of Fe-jointed-8ZBNNRs.

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Fig. 2.  (a) The spin polarized band structures and (b) the spin densities of the Fe-terminated-8ZBNNRs.

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Fig. 3.  (a) The spin polarized band structures and (b) the spin densities of the Fe-jointed-8ZBNNRs.

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Fig. 4.  The spin resolved density of states (DOS) of Fe-jointed-8ZBNNRs. (a) The total DOS of the system. (b) The 3d orbitals of center dimerized Fe atoms. (c) The 2p orbitals of Fe-connected N atoms.

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Fig. 5.  Changes of temperature with time obtained from molecular dynamics (MD) simulation of the Fe-jointed-8ZBNNRs.

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Fig. 6.  The final structure of Fe-jointed-8ZBNNRs after 500 fs for MD simulation. (a) Top view and (b) side view of Fe-jointed- 8ZBNNRs.

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Table 1.   The binding energies, electronic properties, band gaps (or half metal gaps), and magnetic moments of the M-jointed-8ZBNNRs. The values in the brackets are the magnetic moments of the metal atoms.

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    Received: 18 January 2015 Revised: Online: Published: 01 August 2015

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      Article Navigation >  Journal of Semiconductors  > 2015  >  36(8): 082003
      Kaiwu Luo, Lingling Wang, Quan Li, Tong Chen, Liang Xu. First-principles calculations of half-metallic ferromagnetism in zigzag boron-nitride nanoribbons jointed with a single Fe-chain[J]. Journal of Semiconductors, 2015, 36(8): 082003. doi: 10.1088/1674-4926/36/8/082005 K W Luo, L L Wang, Q Li, T Chen, L Xu. First-principles calculations of half-metallic ferromagnetism in zigzag boron-nitride nanoribbons jointed with a single Fe-chain[J]. J. Semicond., 2015, 36(8): 082003. doi: 10.1088/1674-4926/36/8/082005.Export: BibTex EndNote
      Citation:
      Kaiwu Luo, Lingling Wang, Quan Li, Tong Chen, Liang Xu. First-principles calculations of half-metallic ferromagnetism in zigzag boron-nitride nanoribbons jointed with a single Fe-chain[J]. Journal of Semiconductors, 2015, 36(8): 082003. doi: 10.1088/1674-4926/36/8/082005

      K W Luo, L L Wang, Q Li, T Chen, L Xu. First-principles calculations of half-metallic ferromagnetism in zigzag boron-nitride nanoribbons jointed with a single Fe-chain[J]. J. Semicond., 2015, 36(8): 082003. doi: 10.1088/1674-4926/36/8/082005.
      Export: BibTex EndNote
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      First-principles calculations of half-metallic ferromagnetism in zigzag boron-nitride nanoribbons jointed with a single Fe-chain

      doi: 10.1088/1674-4926/36/8/082005

      • Key Laboratory for Micro-Nano Physics and Technology of Hunan Province, School of Physics and Electronics, Hunan University, Changsha 410082, China

      Funds:

      Project supported by the National Natural Science Foundation of China (Nos. 61176116, 11074069), and the Specialized Research Fund for the Doctoral Program of Higher Education of China (No. 20120161130003).

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      • Corresponding author: Email: llwang@hnu.edu.cn
      • Received Date: 2015-01-18
      • Accepted Date: 2015-02-14
      • Published Date: 2015-01-25

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