Half metallicity in finite-length zigzag single walled carbon nanotube : A first-principle prediction

Du, A.J., Chen, Y., Lu, G. Q., & Smith, Sean C. (2008) Half metallicity in finite-length zigzag single walled carbon nanotube : A first-principle prediction. Applied Physics Letters, 93(7), 073101.

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We predict here from first-principle calculations that finite-length (n,0) single walled carbon nanotubes (SWCNTs) with H-termination at the open ends displaying antiferromagnetic coupling when n is greater than 6. An opposite local gating effect of the spin states, i.e., half metallicity, is found under the influence of an external electric field along the direction of tube axis. Remarkably, boron doping of unpassivated SWCNTs at both zigzag edges is found to favor a ferromagnetic ground state, with the B-doped tubes displaying half-metallic behavior even in the absence of an electric field. Aside of the intrinsic interest of these results, an important avenue for development of CNT-based spintronic is suggested.

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26 citations in Scopus
21 citations in Web of Science®
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ID Code: 61147
Item Type: Journal Article
Refereed: Yes
Keywords: ab initio calculations, antiferromagnetic materials, boron, carbon nanotubes, density functional theory, doping, electric fields, ferromagnetism
DOI: 10.1063/1.2970055
ISSN: 00036951
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2008 American Institute of Physics
Deposited On: 08 Jul 2013 01:57
Last Modified: 22 Aug 2014 01:21

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