Pressure and Temperature Induced Phase Transition of ZnS from First-Principles Calculations  

作　　者：胡翠娥 孙丽丽 曾召益 陈向荣 

机构地区：[1]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065 [2]College of Physical Science and Technology, Sichuan University, Chengdu 610064 [3]International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016

出　　处：《Chinese Physics Letters》2008年第2期675-678,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant Nos 10576020 and 10776022.

摘　　要：The pressure induced phase transition of ZnS from the wurtzite （WZ） and the zincblende （ZB） structures to the rocksalt （RS） structure and the temperature induced phase transition from the ZB structure to the WZ structure are investigated by ab initio plane-wave pseudopotential density-functional theory （DFT）, together with the quasiharmonic Debye model. It is found that the zero-temperature transition pressures from the WZ-ZnS and the ZB-ZnS to the RS-ZnS are 17.20 and 17.37 GPa, respectively. The zero-pressure transition temperature from the ZB-ZnS to the WZ-ZnS is 1199 K. All these results are consistent with the available experimental data. Moreover, the dependences of the normalized primitive cell volume V/V0 on pressure and thermal expansion coefficient α on temperature are also obtained successfully.The pressure induced phase transition of ZnS from the wurtzite （WZ） and the zincblende （ZB） structures to the rocksalt （RS） structure and the temperature induced phase transition from the ZB structure to the WZ structure are investigated by ab initio plane-wave pseudopotential density-functional theory （DFT）, together with the quasiharmonic Debye model. It is found that the zero-temperature transition pressures from the WZ-ZnS and the ZB-ZnS to the RS-ZnS are 17.20 and 17.37 GPa, respectively. The zero-pressure transition temperature from the ZB-ZnS to the WZ-ZnS is 1199 K. All these results are consistent with the available experimental data. Moreover, the dependences of the normalized primitive cell volume V/V0 on pressure and thermal expansion coefficient α on temperature are also obtained successfully.

关 键 词：ELASTIC-CONSTANTS WURTZITE ENERGY TRANSFORMATIONS NANOCRYSTALLINE FABRICATION NANOBELTS CRYSTALS 

分 类 号：O614.241[理学—无机化学]