The electronic structure and ferromagnetism of TM (TM = V, Cr, and Mn)-doped BN(5,5) nanotube: A first-principles study

We study the electronic structure and ferromagnetism of V-, Cr-, and Mn-doped single-wall BN(5, 5) nanotube by using polarized spin calculations within first principles. The optimized structures show that the transition-meta I atoms move outwards and the calculated electronic properties demonstrate that the isolated V-, Cr-, and Mn-doped BN(5, 5) nanotubes show half-metallicity. The total ferromagnetic moments are 2 mu(B), 3.02 mu(B), and 3.98 mu(B) for V-, Cr-, and Mn-doped BN(5, 5), respectively. The study suggests that such transition-metal (TM)-doped nanotubes may be useful in spintronics and nanomagnets. (C) 2008 Elsevier B.V. All rights reserved.