Computational studies of mono-chalcogenides ZnS and ZnSe at highpressures
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Date
2019
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Publisher
Université de M'sila
Abstract
A pseudopotential study of structural, electronic, elastic and thermodynamic properties of mono-chalcogenides
ZnS and ZnSe has been reported. Two phases such as zinc-blende and rocksalt are considered here. The computations
are essentially based on the density functional theory within the local density approximation. Physical
quantities such as elastic constants and phonon dispersions have been presented. The lattice constants, bulk
modulus, entropy and heat capacity and their temperature dependence are analyzed and discussed. Furthermore,
the effect of high pressure on the features under investigation of the materials in question is examined.
Description
Keywords
ZnS ZnSe Electronic structure Elastic constants Thermal properties High-pressure