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Mechanical and Vibrational Properties of ZnS with Wurtzite Structure: A First-Principles Study
- Source :
- Chinese Physics Letters. 31:106301
- Publication Year :
- 2014
- Publisher :
- IOP Publishing, 2014.
-
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 B1 modes, and agree with Raman measurements.
Details
- ISSN :
- 17413540 and 0256307X
- Volume :
- 31
- Database :
- OpenAIRE
- Journal :
- Chinese Physics Letters
- Accession number :
- edsair.doi...........92f8bdb9dbf8856d4c86c186f0506fe1