Ab initio spin‐dependent band structures of carbon nanotubes

摘要: Using a linearized augmented cylindrical wave (LACW) approach taking into account the screw and rotational symmetries of carbon nanotubes (CNTs), first principles technique for spin-dependent band structure calculations single-walled CNTs is developed. The method applicable to any tubule independent on diameter chirality. are based two-component relativistic Hamiltonian muffin-tin exchange approximations potentials. As example, structures three chiral, one armchair, zigzag calculated presented as functions vector quantum number. spin-orbit coupling effects appear splitting some nonrelativistic electron bands equal between 0.01 1 meV depending structure, number, Brillouin zone position. In agreement with previous empirical tight-binding theories, almost perfect polarization spin observed in case chiral tubules. © 2015 Wiley Periodicals, Inc.