First principles study of the electronic structure and ferromagnetism of the V-doped BN(5,5) nanotube

摘要

The structural, electronic and ferromagnetic properties of the V-doped BN(5, 5) are investigated by using first-principles spin-polarized calculations within generalized gradient approximation. The optimized structure shows that the V atom moves outwards and the hexagonal rings with the V atom experience significant distortion. The electronic structure indicates that the V-doped BN(5, 5) nanotube is half-metallic. The majority ferromagnetic moment comes from the V atom and slight magnetic moment is provided by the B atoms which are near to the V atom, while a little negative magnetic moment is contributed by the N atoms.