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

被引：8

作者：

Yu You ^{[1
]}

Chen Chun-Lin ^{[1
]}

Zhao Guo-Dong ^{[1
]}

Zheng Xiao-Lin ^{[1
]}

Zhu Xing-Hua ^{[1
]}

机构：

[1] Chengdu Univ Informat Technol, Coll Optoelect Technol, Chengdu 610225, Peoples R China

来源：

CHINESE PHYSICS LETTERS | 2014年 / 31卷 / 10期

关键词：

ELASTIC-CONSTANTS;

D O I：

10.1088/0256-307X/31/10/106301

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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 B-1 modes, and agree with Raman measurements.

引用

页数：4

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