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Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1-xTex alloys

The alkaline earth metal chalcogenides are being intensively investigated because of their advanced technological applications, for example in photoluminescent devices. In this study, the structural, electronic, thermodynamic and thermal properties of the BaSe1?x Te x alloys at alloying composition...

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Main Authors: Drablia, S., Boukhris, N., Boulechfar, R., Meradji, H., Ghemid, S., Ahmed, R., Omran, S., Hassan, F El Haj, Khenata, R
Format: Article
Published: IOP Publishing Ltd. 2017
Subjects:
QD Chemistry
Online Access:http://eprints.utm.my/id/eprint/81073/
http://dx.doi.org/10.1088/1402-4896/aa842e/pdf
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spelling my.utm.810732019-07-24T03:09:16Z http://eprints.utm.my/id/eprint/81073/ Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1-xTex alloys Drablia, S. Boukhris, N. Boulechfar, R. Meradji, H. Ghemid, S. Ahmed, R. Omran, S. Hassan, F El Haj Khenata, R QD Chemistry The alkaline earth metal chalcogenides are being intensively investigated because of their advanced technological applications, for example in photoluminescent devices. In this study, the structural, electronic, thermodynamic and thermal properties of the BaSe1?x Te x alloys at alloying composition x?=?0, 0.25, 0.50, 0.75 and 1 are investigated. The full potential linearized augmented plane wave plus local orbital method designed within the density functional theory was used to perform the total energy calculations. In this research work the effect of the composition on the results of the parameters and bulk modulus as well as on the band gap energy is analyzed. From our results, we found a deviation of the obtained results for the lattice constants from Vegard's law as well as a deviation of the value of the bulk modulus from the linear concentration dependence. We also carried out a microscopic analysis of the origin of the band gap energy bowing parameter. Furthermore, the thermodynamic stability of the considered alloys was explored through the measurement of the miscibility critical temperature. The quasi-harmonic Debye model, as implemented in the Gibbs code, was used to predict the thermal properties of the BaSe1?x Te x alloys, and these investigations comprise our first theoretical predictions concerning the BaSe1?x Te x alloys. IOP Publishing Ltd. 2017 Article PeerReviewed Drablia, S. and Boukhris, N. and Boulechfar, R. and Meradji, H. and Ghemid, S. and Ahmed, R. and Omran, S. and Hassan, F El Haj and Khenata, R (2017) Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1-xTex alloys. Physica Scripta, 92 (10). p. 105701. ISSN 0031-8949 http://dx.doi.org/10.1088/1402-4896/aa842e/pdf DOI:10.1088/1402-4896/aa842e/pdf
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
topic QD Chemistry
spellingShingle QD Chemistry
Drablia, S.
Boukhris, N.
Boulechfar, R.
Meradji, H.
Ghemid, S.
Ahmed, R.
Omran, S.
Hassan, F El Haj
Khenata, R
Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1-xTex alloys
description The alkaline earth metal chalcogenides are being intensively investigated because of their advanced technological applications, for example in photoluminescent devices. In this study, the structural, electronic, thermodynamic and thermal properties of the BaSe1?x Te x alloys at alloying composition x?=?0, 0.25, 0.50, 0.75 and 1 are investigated. The full potential linearized augmented plane wave plus local orbital method designed within the density functional theory was used to perform the total energy calculations. In this research work the effect of the composition on the results of the parameters and bulk modulus as well as on the band gap energy is analyzed. From our results, we found a deviation of the obtained results for the lattice constants from Vegard's law as well as a deviation of the value of the bulk modulus from the linear concentration dependence. We also carried out a microscopic analysis of the origin of the band gap energy bowing parameter. Furthermore, the thermodynamic stability of the considered alloys was explored through the measurement of the miscibility critical temperature. The quasi-harmonic Debye model, as implemented in the Gibbs code, was used to predict the thermal properties of the BaSe1?x Te x alloys, and these investigations comprise our first theoretical predictions concerning the BaSe1?x Te x alloys.
format Article
author Drablia, S.
Boukhris, N.
Boulechfar, R.
Meradji, H.
Ghemid, S.
Ahmed, R.
Omran, S.
Hassan, F El Haj
Khenata, R
author_facet Drablia, S.
Boukhris, N.
Boulechfar, R.
Meradji, H.
Ghemid, S.
Ahmed, R.
Omran, S.
Hassan, F El Haj
Khenata, R
author_sort Drablia, S.
title Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1-xTex alloys
title_short Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1-xTex alloys
title_full Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1-xTex alloys
title_fullStr Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1-xTex alloys
title_full_unstemmed Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1-xTex alloys
title_sort ab initio calculations of the structural, electronic, thermodynamic and thermal properties of base1-xtex alloys
publisher IOP Publishing Ltd.
publishDate 2017
url http://eprints.utm.my/id/eprint/81073/
http://dx.doi.org/10.1088/1402-4896/aa842e/pdf
_version_ 1643658602508976128
score 13.211869

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