The electronic structure and magnetic properties of the transition-metal(TM) atoms(Sc–Zn, Pt and Au) doped zigzag GaN single-walled nanotubes(NTs) are investigated using first-principles spin-polarized density functional calculations. Our results show that the bindings of all TM atoms are stable with the binding energy in the range of 6–16 eV. The Sc- and V-doped GaN NTs exhibit a nonmagnetic behavior. The GaN NTs doped with Ti, Mn, Ni, Cu and Pt are antiferromagnetic. On the contrary, the Cr-, Fe-, Co-, Zn- and Au-doped GaN NTs show the ferromagnetic characteristics. The Mn- and Codoped GaN NTs induce the largest local moment of 4μB among these TM atoms. The local magnetic moment is dominated by the contribution from the substitutional TM atom and the N atoms bonded with it.
We investigate the electronic structures of InGaN_(2) nanotubes(NTs)using first-principles calculations.It is found that all four types of InGaN_(2) NTs,with the same diameter,have similar stability.The total energy of the per unit InGaN_(2) NT depends on its diameter due to the curvature effect.The zigzag(armchair)InGaN_(2) NTs have direct(indirect)band gaps.The band gap increases for all of the InGaN_(2) NTs when their diameters increase.The valence band maximum(VBM)states of the InGaN_(2) NTs are p-like states localised around N atoms.The p-like VBM states in zigzag(armchair)InGaN_(2) NTs are perpendicular(parallel)to the tube axis.
