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

Drablia, S. and Boukhris, N. and Boulechfar, R. and Meradji, H. and Ghemid, S. and Ahmed, R. and Omran, S. and Hassan, F. E. H. and Khenata, R. (2017) Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1-xTe x alloys. Physica Scripta, 92 (10). ISSN 0031-8949

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Abstract

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-xTe 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-xTe x alloys, and these investigations comprise our first theoretical predictions concerning the BaSe1-xTe x alloys.

Item Type:Article
Uncontrolled Keywords:chalcogenides, Debye model, density functional theory, electronic band structure, FP-L(APW + lo), thermal properties
Subjects:Q Science > QC Physics
Divisions:Science
ID Code:77029
Deposited By: Fazli Masari
Deposited On:31 May 2018 17:34
Last Modified:31 May 2018 17:34

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