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First principles study on the electronic structure and effect of vanadium doping of BN nanowires

机译：First principles study on the electronic structure and effect of vanadium doping of BN nanowires

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The electronic structure and effect of vanadium doping of BN nanowires are studied by first principles calculations. For the pure nanowires, it can be found that B atoms move inwards whereas N atoms move outwards, and BN nanowires have a constant band gap about 4.08 eV with larger diameter. The above-mentioned features are in agreement with those of BN nanotubes. We also find that the pure nanowires become more and more stable with increasing diameter. For V-doped BN nanowires, the V atoms move outwards, and the total energies of pair V-doped BN nanowires indicate that the ferromagnetic ground state, and the electronic structures show half-metallicity. The majority of total spin magnetic moments originate from V atoms, and B atoms which near dopant have a little contribution, while N atoms provide a little reverse magnetic moment. This study may be useful in spintronics and nanomagnets.

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