Accessible Unlicensed Requires Authentication Published by Oldenbourg Wissenschaftsverlag March 16, 2016

Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os2Si3 Using the Modified BJ Potential

Amina Cherifi, Dalila Mesri, Amina Amar, Souraya Laksari, Adlane Sayede, Omar Benhelal and Abbes Chahed

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.

Received: 2015-10-14
Accepted: 2016-2-4
Published Online: 2016-3-16
Published in Print: 2016-5-28

©2016 Walter de Gruyter Berlin/Boston