S.Bendaif, A.Boumaza, O.Nemiri and K.Boubendira (2015) First-principle calculations of the structural, electronic, thermodynamic and thermal properties of ZnSxSe1−x ternary alloys. Bulletin of Materials Science , 38(242), 365–372, Springer
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Abstract
First-principle calculations were performed to study the structural, electronic, thermodynamic and
thermal properties of ZnSxSe1−x ternary alloys using the full potential-linearized augmented plane wave method
(FP-LAPW) within the density functional theory (DFT). In this approach the Wu–Cohen generalized gradient
approximation (WC-GGA) and Perdew–Wang local density approximation (LDA) were used for the exchange–
correlation potential. For band structure calculations, in addition to WC-GGA approximation, both Engel–Vosko
(EV-GGA) generalized gradient approximation and recently proposed modified Becke–Johnson (mBJ) potential
approximation have been used. Our investigation on the effect of composition on lattice constant, bulk modulus and
band gap for ternary alloys shows a linear dependence on alloy composition with a small deviation. The microscopic
origins of the gap bowing were explained using the approach of Zunger and co-workers. Besides, a regular-solution
model was used to investigate the thermodynamic stability of the alloys which mainly indicates a phase miscibility
gap. Finally, the quasi-harmonic Debye model was applied to see how the thermal properties vary with temperature
at different pressures
thermal properties of ZnSxSe1−x ternary alloys using the full potential-linearized augmented plane wave method
(FP-LAPW) within the density functional theory (DFT). In this approach the Wu–Cohen generalized gradient
approximation (WC-GGA) and Perdew–Wang local density approximation (LDA) were used for the exchange–
correlation potential. For band structure calculations, in addition to WC-GGA approximation, both Engel–Vosko
(EV-GGA) generalized gradient approximation and recently proposed modified Becke–Johnson (mBJ) potential
approximation have been used. Our investigation on the effect of composition on lattice constant, bulk modulus and
band gap for ternary alloys shows a linear dependence on alloy composition with a small deviation. The microscopic
origins of the gap bowing were explained using the approach of Zunger and co-workers. Besides, a regular-solution
model was used to investigate the thermodynamic stability of the alloys which mainly indicates a phase miscibility
gap. Finally, the quasi-harmonic Debye model was applied to see how the thermal properties vary with temperature
at different pressures
Information
| Item Type | Journal |
|---|---|
| Divisions | |
| ePrint ID | 1651 |
| Date Deposited | 2019-01-28 |
| Further Information | Google Scholar |
| URI | https://univ-soukahras.dz/en/publication/article/1651 |
BibTex
@article{uniusa1651,
title={First-principle calculations of the structural, electronic, thermodynamic and thermal properties of ZnSxSe1−x ternary alloys},
author={S.Bendaif, A.Boumaza, O.Nemiri and K.Boubendira},
journal={Bulletin of Materials Science}
year={2015},
volume={38},
number={242},
pages={365–372},
publisher={Springer}
}
title={First-principle calculations of the structural, electronic, thermodynamic and thermal properties of ZnSxSe1−x ternary alloys},
author={S.Bendaif, A.Boumaza, O.Nemiri and K.Boubendira},
journal={Bulletin of Materials Science}
year={2015},
volume={38},
number={242},
pages={365–372},
publisher={Springer}
}