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Title: Possible graphitic-boron-nitride-based metal-free molecular magnets from first principles study
Authors: Wu, R.Q. 
Peng, G.W. 
Liu, L. 
Feng, Y.P. 
Issue Date: 18-Jan-2006
Citation: Wu, R.Q., Peng, G.W., Liu, L., Feng, Y.P. (2006-01-18). Possible graphitic-boron-nitride-based metal-free molecular magnets from first principles study. Journal of Physics Condensed Matter 18 (2) : 569-575. ScholarBank@NUS Repository.
Abstract: We perform first principles calculations based on density functional theory with the generalized gradient approximation (GGA) on the electronic and magnetic properties of carbon dopant in graphitic boron nitride (graphitic-BN) by the supercell method. It is found that carbon substitution for either boron or nitrogen atoms in graphitic-BN favours spin polarization over non-spin-polarization by 0.1 eV. The calculated electronic band structures show a spin-polarized, dispersionless band near the Fermi energy. The spin polarization is found to originate from the carbon dopant and can be attributed to the carbon 2p electron. The lower energies and the resistivity to curvature effect of the spin polarization suggest a possibility of ferromagnetic ordering of the carbon dopants in many realistic BN-based nanostructures which possess a hexagonal network such as nanotubes. Energies required for carbon substitution turn out to be within experimental access. The random substitution and the low doping energy indicate that graphitic-BN-based nanostructures can be viewed as candidates for metal-free magnet applications. © 2006 IOP Publishing Ltd.
Source Title: Journal of Physics Condensed Matter
ISSN: 09538984
DOI: 10.1088/0953-8984/18/2/015
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