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

Abstract

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 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 Grüneisen parameter at Γ.

arXiv comment10 pages, 6 figures

References in corpus (4)

• Phonons and related properties of extended systems from density-functional perturbation theory
• Lattice Dynamics of II-VI materials using adiabatic bond charge model
• Lattice dynamics of mixed semiconductors (Be,Zn)Se from first-principles calculations
• Electronic, vibrational, and thermodynamic properties of ZnS (zincblende and rocksalt structure)

Cited by in corpus (1)

• Theoretical study of the elastic and thermodynamic properties of Pt${}_3$Al with the L1${}_2$ structure under high pressure