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

Information

Item Type:	Journal
Divisions:
ePrint ID:	1649
Date Deposited:	2019-01-28
Further Information:	Google Scholar
URI:	https://www.univ-soukahras.dz/en/publication/article/1649

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