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

Amina Cherifi 2 , Dalila Mesri 2 , Amina Amar 2 , Souraya Laksari 2 , Adlane Sayede 1 , Omar Benhelal 2  and Abbes Chahed 2
  • 1 UCCS, CNRS-UMR 8181, Université d'Artois, Faculté des Sciences Jean Perrin, Rue Jean Souvraz, SP 18, 62307 Lens Cedex, France
  • 2 Condensed Matter and Sustainable Development Laboratory (LMCDD), Djillali Liabès University of Sidi Bel-Abbès, Algeria

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.

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Founded in 1887, the Zeitschrift für Physikalische Chemie covers the main developments in physical chemistry, placing with an emphasis on experimental research. It represents a combination ofdiscusses reaction kinetics and spectroscopy, surface research and electrochemistry, thermodynamics and the structure analysis of matter in its various conditions, among other topics.

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