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

HU Cui-E; SUN Li-Li; ZENG Zhao-Yi; CHEN Xiang-Rong

首页> 中文期刊> 《中国物理快报：英文版》 >Pressure and Temperature Induced Phase Transition of ZnS from First-Principles Calculations

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

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相关主题

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/Vo on pressure and thermal expansion coefficient α on temperature are also obtained successfully.

著录项

来源
《中国物理快报：英文版》 |2008年第2期|675-678|共4页
作者
HU Cui-E; SUN Li-Li; ZENG Zhao-Yi; CHEN Xiang-Rong;
展开▼
作者单位

Institute of Atomic and Molecular Physics,Sichuan University,Chengdu,610065;

College of Physical Science and Technology,Sichuan University,Chengdu,610064;

Institute of Atomic and Molecular Physics,Sichuan University,Chengdu,610065;

Institute of Atomic and Molecular Physics,Sichuan University,Chengdu,610065;

Institute of Atomic and Molecular Physics,Sichuan University,Chengdu,610065;

College of Physical Science and Technology,Sichuan University,Chengdu,610064;

International Centre for Materials Physics,Chinese Academy of Sciences,Shenyang,110016;

展开▼
原文格式 PDF
正文语种 chi
中图分类物理学;
关键词

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

摘要

著录项

相关主题

期刊订阅