Chen Xiang-Rong et al 2008 Chinese Phys. Lett. 25 1064 doi:10.1088/0256-307X/25/3/070
First-Principles Calculations for Elastic Properties of ZnS under Pressure
Chen Xiang-Rong1,2, Hu Cui-E1, Zeng Zhao-Yi1 and Cai Ling-Cang3
Show affiliationsThe 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 15.8 GPa and 21.3 GPa, 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.
- PACS
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71.15.Mb Density functional theory, local density approximation, gradient and other corrections
62.30.+d Mechanical and elastic waves; vibrations
- Subjects
- Dates
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Issue 3 (March 2008)
Received 17 December 2007
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First-Principles Calculations for Elastic Properties of ZnS under Pressure
Chen Xiang-Rong et al 2008 Chinese Phys. Lett. 25 1064
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