Journal
CONDENSED MATTER PHYSICS
Volume 15, Issue 1, Pages -Publisher
INST CONDENSED MATTER PHYSICS NATL ACAD SCIENCES UKRAINE
DOI: 10.5488/CMP.15.13705
Keywords
ab initio; structure; interatomic force constant; pressure; elasticity; dynamics
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Funding
- Hunan Provincial Education Department [10C1235, 09A086]
- Science Foundation of Hunan Provincial Office of Education [213(2008263)]
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The density-functional theory (OFT) 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 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 the 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 Gruneisen parameter at Gamma.
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