Condensed Matter Physics, 2012, vol. 15, No. 1, 13705: 110
DOI:10.5488/CMP.15.13705
arXiv:1204.6102
Title:
Pressure dependence of elastic and dynamical properties of zincblende ZnS and ZnSe from first principle calculation
Author(s):

H.Y. Wang
(Department of Physics and Electronic Information Engineering, Xiangnan University, Chenzhou 423000,
China; Department of Physics, Central South University, Changsha
410083, China)
,


J.Y. Cao
(Department of Physics and Electronic Information Engineering, \\ Xiangnan University, Chenzhou 423000,
China)
,


X.Y. Huang
(Department of Physics and Electronic Information Engineering, \\ Xiangnan University, Chenzhou 423000,
China)
,


J.M. Huang
(Department of Physics and Electronic Information Engineering, \\ Xiangnan University, Chenzhou 423000,
China)

The densityfunctional theory (DFT) and densityfunctional perturbation theory (DFPT) are employed to study the pressure dependence of elastic and dynamical properties of zincblende ZnS and ZnSe. The calculated elastic constants and phonon spectra from 0GPa to 15GPa are compared with the available experimental data. Generally, our calculated values are overestimated with experimental data, but agree well with recent other theoretical values. The discrepancies with experimental data are due to the use of local density approximation (LDA) and effect of temperature. In this work, in order to compare with experimental data, we calculated and discussed the pressure derivatives of elastic constants, the pressure dependence of dynamical effect charge, and mode Grüneisen parameter at Γ.
Key words:
ab initio, structure, interatomic force constant, pressure, elasticity, dynamics
PACS:
78.67.De, 65.40.De, 63.20.Ry, 62.20.Dc, 71.20.Eh, 63.20.e
