S.CHEDDADI, K.BOUBENDIRA, H.MERADJI and S.GHEMID (2017) First-principle calculations of structural, electronic, optical, elastic and thermal properties of MgXAs2 (X = Si,Ge) compounds. Pramana - Journal of Physics , 69(539), 89:89, Springer
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Abstract
First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the
chalcopyriteMgXAs2 (X = Si,Ge) have been performed within the density functional theory (DFT) using the full-
potential linearized augmented plane wave (FP-LAPW)method. The obtained equilibriumstructural parameters are
in good agreement with the available experimental data and theoretical results. The calculated band structures reveal
a direct energy band gap for the interested compounds. The predicted band gaps using the modified Becke–Johnson
(mBJ) exchange approximation are in fairly good agreement with the experimental data. The optical constants
such as the dielectric function, refractive index, and the extinction coefficient are calculated and analysed. The
independent elastic parameters namely, C11, C12, C13, C33, C44 and C66 are evaluated. The effects of temperature
and pressure on some macroscopic properties of MgSiAs2 and MgGeAs2 are predicted using the quasiharmonic
Debye model in which the lattice vibrations are taken into account
chalcopyriteMgXAs2 (X = Si,Ge) have been performed within the density functional theory (DFT) using the full-
potential linearized augmented plane wave (FP-LAPW)method. The obtained equilibriumstructural parameters are
in good agreement with the available experimental data and theoretical results. The calculated band structures reveal
a direct energy band gap for the interested compounds. The predicted band gaps using the modified Becke–Johnson
(mBJ) exchange approximation are in fairly good agreement with the experimental data. The optical constants
such as the dielectric function, refractive index, and the extinction coefficient are calculated and analysed. The
independent elastic parameters namely, C11, C12, C13, C33, C44 and C66 are evaluated. The effects of temperature
and pressure on some macroscopic properties of MgSiAs2 and MgGeAs2 are predicted using the quasiharmonic
Debye model in which the lattice vibrations are taken into account
Information
| Item Type | Journal |
|---|---|
| Divisions | |
| ePrint ID | 1649 |
| Date Deposited | 2019-01-28 |
| Further Information | Google Scholar |
| URI | https://univ-soukahras.dz/en/publication/article/1649 |
BibTex
@article{uniusa1649,
title={First-principle calculations of structural, electronic, optical, elastic and thermal properties of MgXAs2 (X = Si,Ge) compounds},
author={S.CHEDDADI, K.BOUBENDIRA, H.MERADJI and S.GHEMID},
journal={Pramana - Journal of Physics}
year={2017},
volume={69},
number={539},
pages={89:89},
publisher={Springer}
}
title={First-principle calculations of structural, electronic, optical, elastic and thermal properties of MgXAs2 (X = Si,Ge) compounds},
author={S.CHEDDADI, K.BOUBENDIRA, H.MERADJI and S.GHEMID},
journal={Pramana - Journal of Physics}
year={2017},
volume={69},
number={539},
pages={89:89},
publisher={Springer}
}