First-Principles Calculations for Elastic Properties of ZnS undedr Pressure

作     者：陈向荣 胡翠娥 曾召益 蔡灵仓 

作者机构：Institute of Atomic and Molecular Physics Sichuan University Chengdu 610065 International Centre for Materials Physics Chinese Academy of Sciences Shenyang 110016 Laboratory for Shock Wave and Detonation Physics Research Institute of Fluid Physics Chinese Academy of Engineering Physics Mianyang 621900 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2008年第25卷第3期

页      面：1064-1067页

核心收录：

学科分类：07[理学] 0809[工学-电子科学与技术（可授工学、理学学位）] 070205[理学-凝聚态物理] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：Supported by the National Natural Science Foundation of China under Grant No 10776022 

主　　题：TRANSITION-METALS CONSTANTS FABRICATION BRILLOUIN generalized gradient approximation (GGA) 

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 15.8 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 noneentral forces in ZnS.