Abstract
We report first principle study of Nowotny Chimney Ladder silicide Os2Si3, calculated using the full-potential augmented plane-wave method based on the density functional theory. Thus, total energies and energy gap values were determined within the local density and conjugate gradient approximations, using also their correction called: the modified Becke-Johnson potential, in order to treat the exchange-correlation potential energy. Our results show that this compound exhibits semiconducting character with a direct gap at the Γ point of the Brillouin zone, which is confirmed by other experimental and theoretical works. Results on band structures, density of states, and charge-density distributions are presented. In addition, we performed calculations of optical properties by determining the complex dielectric function from which are derived the other parameters.
©2016 Walter de Gruyter Berlin/Boston
