Authors: S BENDAIF A BOUMAZA O NEMIRI K BOUBENDIRA H MERADJI S GHEMID F EL HAJ HASSAN
Publish Date: 2015/04/16
Volume: 38, Issue: 2, Pages: 365-372
Abstract
Firstprinciple calculations were performed to study the structural electronic thermodynamic and thermal properties of ZnS x Se1−x ternary alloys using the full potentiallinearized augmented plane wave method FPLAPW within the density functional theory DFT In this approach the Wu–Cohen generalized gradient approximation WCGGA and Perdew–Wang local density approximation LDA were used for the exchange–correlation potential For band structure calculations in addition to WCGGA approximation both Engel–Vosko EVGGA 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 coworkers Besides a regularsolution model was used to investigate the thermodynamic stability of the alloys which mainly indicates a phase miscibility gap Finally the quasiharmonic Debye model was applied to see how the thermal properties vary with temperature at different pressures
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