A.Boumaza, O.Nemiri, K.Boubendira and S.Ghemid (2014) First principles calculations of structural, electronic and optical properties of Zn1-xBexSeyTe1-y quaternary alloys. Computational Materials Science , 87(0927-0256), 202–208, ELSEVIER
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Abstract
The structural, electronic and optical properties of Zn1xBexSeyTe1y quaternary alloys are investigated
using the full potential-linearized augmented plane wave (FP-LAPW) method within density functional
theory (DFT). We used both the Wu–Cohen and the Engel–Vosko generalized gradient approximations
of the exchange-correlation energy that are based on the optimization of the total energy and the corre-
sponding potential, respectively. Some basic physical properties, such as lattice constant, bulk modulus,
electronic band structures, and optical properties (dielectric constant and refractive index) are calculated,
nonlinear dependence on the compositions x and y are found. In addition, the energy band gap of zinc-
blende Zn1xBexSeyTe1y quaternary alloys lattice matched to GaAs substrate is investigated. To our
knowledge this is the first quantitative theoretical investigation on Zn1xBexSeyTe1y quaternary alloys
and still awaits experimental confirmations.
using the full potential-linearized augmented plane wave (FP-LAPW) method within density functional
theory (DFT). We used both the Wu–Cohen and the Engel–Vosko generalized gradient approximations
of the exchange-correlation energy that are based on the optimization of the total energy and the corre-
sponding potential, respectively. Some basic physical properties, such as lattice constant, bulk modulus,
electronic band structures, and optical properties (dielectric constant and refractive index) are calculated,
nonlinear dependence on the compositions x and y are found. In addition, the energy band gap of zinc-
blende Zn1xBexSeyTe1y quaternary alloys lattice matched to GaAs substrate is investigated. To our
knowledge this is the first quantitative theoretical investigation on Zn1xBexSeyTe1y quaternary alloys
and still awaits experimental confirmations.
Information
| Item Type | Journal |
|---|---|
| Divisions | |
| ePrint ID | 1652 |
| Date Deposited | 2019-01-28 |
| Further Information | Google Scholar |
| URI | https://univ-soukahras.dz/en/publication/article/1652 |
BibTex
@article{uniusa1652,
title={First principles calculations of structural, electronic and optical properties of Zn1-xBexSeyTe1-y quaternary alloys},
author={A.Boumaza, O.Nemiri, K.Boubendira and S.Ghemid},
journal={Computational Materials Science}
year={2014},
volume={87},
number={0927-0256},
pages={202–208},
publisher={ELSEVIER}
}
title={First principles calculations of structural, electronic and optical properties of Zn1-xBexSeyTe1-y quaternary alloys},
author={A.Boumaza, O.Nemiri, K.Boubendira and S.Ghemid},
journal={Computational Materials Science}
year={2014},
volume={87},
number={0927-0256},
pages={202–208},
publisher={ELSEVIER}
}