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Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os 2 Si 3 Using the Modified BJ Potential

Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os 2 Si 3 Using the Modified BJ Potential Abstract We report first principle study of Nowotny Chimney Ladder silicide Os 2 Si 3 , 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Zeitschrift für Physikalische Chemie de Gruyter

Ab-Initio Investigation of Nowotny Chimney Ladder Silicide Os 2 Si 3 Using the Modified BJ Potential

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...
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References (5)

Publisher
de Gruyter
Copyright
Copyright © 2016 by the
ISSN
0942-9352
eISSN
2196-7156
DOI
10.1515/zpch-2015-0711
Publisher site
See Article on Publisher Site

Abstract

Abstract We report first principle study of Nowotny Chimney Ladder silicide Os 2 Si 3 , 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.

Journal

Zeitschrift für Physikalische Chemiede Gruyter

Published: May 28, 2016

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