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We perform a first principle calculation on the electronic properties ofcarbon doped graphitic boron nitride graphitic BN. It was found that carbonsubstitution for either boron or nitrogen atom in graphitic BN can inducespontaneous magnetization. Calculations based on density functional theory withthe local spin density approximation on the electronic band structure revealeda spin polarized, dispersionless band near the Fermi energy. Spin densitycontours showed that the magnetization density originates from the carbon atom.The magnetization can be attributed to the carbon 2p electron. Charge densitydistribution shows that the carbon atom forms covalent bonds with its threenearest neighbourhood. The spontaneous magnetization survives the curvatureeffect in BN nanotubes, suggesting the possibility of molecular magnets madefrom BN. Compared to other theoretical models of light-element or metal-freemagnetic materials, the carbon-doped BN are more experimentally accessible andcan be potentially useful.Comment: 8 pages, 4 figure

Possiblegraphitic-boron-nitride-based metal-free molecular magnets from first principles study