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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

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Online
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2196-7156
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Volume 230, Issue 5-7

Issues

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

Amina Cherifi
  • Condensed Matter and Sustainable Development Laboratory (LMCDD), Djillali Liabès University of Sidi Bel-Abbès, Algeria
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/ Dalila Mesri
  • Condensed Matter and Sustainable Development Laboratory (LMCDD), Djillali Liabès University of Sidi Bel-Abbès, Algeria
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/ Amina Amar
  • Condensed Matter and Sustainable Development Laboratory (LMCDD), Djillali Liabès University of Sidi Bel-Abbès, Algeria
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/ Souraya Laksari
  • Condensed Matter and Sustainable Development Laboratory (LMCDD), Djillali Liabès University of Sidi Bel-Abbès, Algeria
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/ Adlane Sayede
  • Corresponding author
  • UCCS, CNRS-UMR 8181, Université d'Artois, Faculté des Sciences Jean Perrin, Rue Jean Souvraz, SP 18, 62307 Lens Cedex, France
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/ Omar Benhelal
  • Condensed Matter and Sustainable Development Laboratory (LMCDD), Djillali Liabès University of Sidi Bel-Abbès, Algeria
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/ Abbes Chahed
  • Condensed Matter and Sustainable Development Laboratory (LMCDD), Djillali Liabès University of Sidi Bel-Abbès, Algeria
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Published Online: 2016-03-16 | DOI: https://doi.org/10.1515/zpch-2015-0711

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.

Keywords: DFT; FP-LAPW; GGA; mBJ; Electronic Structure; Optical Properties

About the article

Accepted: 2016-02-04

Received: 2015-10-14

Published Online: 2016-03-16

Published in Print: 2016-05-28


Citation Information: Zeitschrift für Physikalische Chemie, Volume 230, Issue 5-7, Pages 1015–1028, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1515/zpch-2015-0711.

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