First-Principles Calculations for Elastic Properties of ZnS under Pressure
CHEN Xiang-Rong1,2, HU Cui-E1, ZENG Zhao-Yi1, CAI Ling-Cang3
1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 6100652International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 1100163Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900
First-Principles Calculations for Elastic Properties of ZnS under Pressure
1Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 6100652International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 1100163Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900
摘要The pressure dependence of elastic properties of ZnS in zinc-blende (ZB) and wurtzite (WZ) structures are investigated by the generalized gradient approximation (GGA) within the plane-wave pseudopotential density functional theory (DFT). Our results are in good agreement with the available experimental data and other theoretical results. From the high-pressure elastic constants obtained, we find that the ZB and WZ structures of ZnS are unstable when the applied pressures are larger than 15.8GPa and 21.3GPa, respectively. The sound velocities along different directions for the two structures are also obtained. It is shown that as pressure increases, the sound velocities of the shear wave decrease, and those of all the longitudinal waves increase. An analysis has been made to reveal the anisotropy and highly noncentral forces in ZnS.
Abstract：The pressure dependence of elastic properties of ZnS in zinc-blende (ZB) and wurtzite (WZ) structures are investigated by the generalized gradient approximation (GGA) within the plane-wave pseudopotential density functional theory (DFT). Our results are in good agreement with the available experimental data and other theoretical results. From the high-pressure elastic constants obtained, we find that the ZB and WZ structures of ZnS are unstable when the applied pressures are larger than 15.8GPa and 21.3GPa, respectively. The sound velocities along different directions for the two structures are also obtained. It is shown that as pressure increases, the sound velocities of the shear wave decrease, and those of all the longitudinal waves increase. An analysis has been made to reveal the anisotropy and highly noncentral forces in ZnS.
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2008, Vol. 25 
