Influence of Spin-Orbit Coupling on Electronic Structure of Polyyne and Cumulene Carbynes. Issue 19 (24th February 2016) - Karabanov, Sergey
ABSTRACT: The present paper has suggested a new non-observational method to calculate electronic structure of carbynes taking into consideration the influence of the spin-orbital coupling. The method is demonstrated by calculations of the structure splitting at the Fermi level in cumulene and polyyne carbynes having semiconductor and metallic electronic structure correspondingly. These couplings result in 2 - 3 meV gaps.