Ab initio study of ferromagnetic single-wall nickel nanotubes

作者：Shimada Takahiro^*; Ishii Yoshiyuki; Kitamura Takayuki

来源：Physical Review B, 2011, 84(16): 165452.

DOI：10.1103/PhysRevB.84.165452

We performed ab initio spin-density functional theory calculations of the magnetic and electronic properties of ferromagnetic single-wall nickel nanotubes with various chiralities. A (6,3) nanotube was found to have an energetically favorable "magic" structure and consequently it is expected to be observed experimentally for both free-standing and tip-suspended conditions, whereas a (5,3) nanotube is expected to be observed only in the free-standing case. The (6,3) and (5,3) nanotubes, respectively, exhibit enhanced magnetic moments of 0.864 mu(B) and 0.774 mu(B) relative to 0.635 mu(B) in Ni bulk, because of their low coordination numbers. The dependence of the magnetic moment on the chirality is predominated by the minority-spin d(xy) and d(zx) states in which the out-of-plane d orbitals interact strongly with each other due to the nanotube curvature.

• 出版日期2011-10-27