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- W83440847 abstract "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 27GPa, 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 Θ at different pressures and different temperatures are also obtained successfully." @default.
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- W83440847 date "2008-01-01" @default.
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- W83440847 title "First-principles calculations for electronic, optical and thermodynamic properties of ZnS" @default.
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