,First-principles calculations for electronic,optical and thermodynamic properties of ZnS

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The electronic,optical and thermodynamic properties of ZnS in the zinc-blende(ZB)and wurtzite(WZ)structures are investigated by using the plane-wave pseudopotential density functional theory(DFT).The results obtained are consistent with other theoretical results and the available experimental data.When the pressures are above 20.5 and 27 GPa,the ZB-ZnS and the WZ-ZnS are converted into indirect gap semiconductors,respectively.The critical point structure of the frequency-dependent complex dielectric function is investigated and analysed to identify the optical transitions.Moreover,the values of heat capacity Cv and Debye temperature ⊙ at different pressures and different temperatures are also obtained successfully.
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