First-principles calculations for electronic, optical and thermodynamic properties of ZnS |
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| Authors: | Hu Cui-E Zeng Zhao-Yi Cheng Yan Chen Xiang-Rong Cai Ling-Cang |
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| Affiliation: | Laboratory for Shock Wave and Detonation PhysicsResearch, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900,China; School of Physical Science and Technology,SichuanUniversity, Chengdu 610064, China; School of Physical Science and Technology,SichuanUniversity, Chengdu 610064, China;International Centre for Materials Physics, ChineseAcademy of Sciences, Shenyang 110016, China |
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| Abstract: | The electronic, optical and thermodynamic properties of ZnS in thezinc-blende (ZB) and wurtzite (WZ) structures are investigated byusing the plane-wave pseudopotential density functional theory(DFT). The results obtained are consistent with othertheoretical results and the available experimental data. When thepressures are above 20.5 and 27,GPa, the ZB-ZnS and the WZ-ZnS areconverted into indirect gap semiconductors, respectively. Thecritical point structure of the frequency-dependent complexdielectric function is investigated and analysed to identify theoptical transitions. Moreover, the values of heat capacity $C_{V}$and Debye temperature {$Th$} at different pressures anddifferent temperatures are also obtained successfully. |
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| Keywords: | density functional theory electronic structure optical property thermodynamics property |
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