Mechanical and Vibrational Properties of ZnS with Wurtzite Structure： A First-Principles Study

We perform a first-principles study of the mechanical and vibrational properties of ZnS with a wurtzite structure. The calculated elastic constants by using a pseudopotential plane-wave method agree well with the experimental data and with the previous theoretical works. Based on the elastic constan...

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Bibliographic Details
Published inChinese physics letters Vol. 31; no. 10; pp. 100 - 103
Main Author 虞游 陈春林 赵国栋 郑小林 朱兴华
Format Journal Article
LanguageEnglish
Published 01.10.2014
Subjects
实验数据
弹性常数
振动性能
机械稳定性
硫化锌
第一原理
纤锌矿结构
赝势平面波方法
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ISSN0256-307X
1741-3540
DOI10.1088/0256-307X/31/10/106301

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Summary:We perform a first-principles study of the mechanical and vibrational properties of ZnS with a wurtzite structure. The calculated elastic constants by using a pseudopotential plane-wave method agree well with the experimental data and with the previous theoretical works. Based on the elastic constants and their related parameters, the crystal mechanical stability is discussed. Calculations of the zone-center optical-mode frequencies including longitudinal-optical/transverse-optical splitting, by using the density functional perturbation theory, are reported. All optical modes are identified, especially B1 modes, and agree with Raman rneasurements.
Bibliography:11-1959/O4
We perform a first-principles study of the mechanical and vibrational properties of ZnS with a wurtzite structure. The calculated elastic constants by using a pseudopotential plane-wave method agree well with the experimental data and with the previous theoretical works. Based on the elastic constants and their related parameters, the crystal mechanical stability is discussed. Calculations of the zone-center optical-mode frequencies including longitudinal-optical/transverse-optical splitting, by using the density functional perturbation theory, are reported. All optical modes are identified, especially B1 modes, and agree with Raman rneasurements.
YU You, CHEN Chun-Lin, ZHAO Guo-Dong, ZHENG Xiao-Lin, ZHU Xing-Hua（ College of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu 610225）
ISSN:0256-307X
1741-3540
DOI:10.1088/0256-307X/31/10/106301