Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os 2 Si 3 Using the Modified BJ Potential
We report first principle study of Nowotny Chimney Ladder silicide Os2 Si3 , 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 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. Keywords: DFT, FP-LAPW, GGA, mBJ, Electronic Structure, Optical Properties. || Dedicated to Professor Michael Springborg on the occasion of his 60th birthday *Corresponding author: Adlane Sayede, UCCS, CNRS-UMR 8181, Université d'Artois, Faculté des Sciences Jean Perrin, Rue Jean Souvraz, SP 18, 62307 Lens Cedex, France, e-mail: adlane.sayede@univ-artois.fr Amina Cherifi, Dalila Mesri, Amina Amar, Souraya Laksari, Omar Benhelal, Abbes Chahed: Condensed Matter and Sustainable Development Laboratory (LMCDD), Djillali Liabès University of Sidi Bel-Abbès, Algeria 1016 | A. Cherifi et al. 1 Introduction The semiconducting compound Os2 Si3 is a member of a large family of transitionmetal (TM) compounds known as "Nowotny chimney-ladder" structures with a unit cell similar to that of TiSi2 [13], they are a series of intermetallic structures formed between transition metal elements (T, groups 4, 5, 6, 7, 8 and 9) and main group elements (E, groups 13, 14 with recent examples of group 15) [4, 5]. The absolute majority of silicides is known to have metallic type of...