Mechanical and Vibrational Properties of ZnS with Wurtzite Structure: A First-Principles Study
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
Abstract ：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.
出版日期: 2014-10-31
:
63.20.dk
(First-principles theory)
62.20.D-
(Elasticity)
63.20.D-
(Phonon states and bands, normal modes, and phonon dispersion)
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2014, Vol. 31 
