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Comparative analysis of the electronic structures of mono-and bi-atomic chains of IV, III-V and II-VI group elements calculated using the DFT LCAO and LACW methods P. N. Abstract. In the terms of the muffin-tin and local density functional approximations, a relativistic version of linear augmented cylindrical wave method is developed and applied to calculating the gaps in the Fermi energy region induced by the spin-orbit coupling in the armchair tubules (n, n) (where 4 ≤ n ≤ 12). Due to the spin-orbit interaction, the energy gap opens and the metallic nature for armchair nanotubes is broken; however, each energy subband still has the two-fold degeneracy. The spin-orbit splitting decreases with growth of n from 0.537 meV for the (4, 4) tubule to 0.086 meV for the (12, 12) nanotube. A dependence of spinorbit gap on the inverse diameter is not linear as different from a simple tight binding model.

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