Pressure dependence of elastic and dynamical properties of zinc-blende ZnS and ZnSe from first principle calculation

Pressure dependence of elastic and dynamical properties of zinc-blende ZnS and ZnSe from first principle calculation

The density-functional theory (DFT) and density-functional perturbation theory (DFPT) are employed to study the pressure dependence of elastic and dynamical properties of zinc-blende ZnS and ZnSe. The calculated elastic constants and phonon spectra from 0 GPa to 15 GPa are compared with the availabl...

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Bibliographic Details
Main Authors: H.Y. Wang, J.Y. Cao, X.Y. Huang, J.M. Huang
Format: Article
Language:English
Published: Institute for Condensed Matter Physics 2012-03-01
Series:Condensed Matter Physics
Subjects:
ab initio
structure
interatomic force constant
pressure
elasticity
dynamics
Online Access:http://dx.doi.org/10.5488/CMP.15.13705

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