Silicene band structure calculations using a semi-empirical pseudopotential method with spin and spin-orbital coupling included

Abstract

A new approach is proposed for calculating the electronic band structure of silicene in terms of the density functional theory using a model pseudopotential with a small number of adjustable parameters. The approach is based on the self-consistent solution of the Kohn-Sham equation, in which the true potential created by nuclei and all electrons is replaced by an effective potential acting on valence electrons only. As an initial approximation for this potential, it is proposed to use the pseudopotential of bulk silicon, which best determines its band structure. The dispersion of electrons in the most symmetrical directions of the Brillouin zone of silicene has been calculated. It is shown that the band structure of this material determined in the framework of this approach is in qualitative agreement with the results obtained using first-principle methods, as well as the tight-binding method and k·p perturbation theory.