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Licensed Unlicensed Requires Authentication Published by De Gruyter (O) 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 EMAIL logo , Omar Benhelal and Abbes Chahed


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

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