Abstract
We report for the first time the application of a mixed-type interatomic potential to determine the high-pressure elastic, mechanical, and phonon properties of wurtzite zinc sulfide (WZ-ZnS) with geometry optimization calculations under pressures up to 12 GPa. Pressure dependency of typical elastic constants, bulk, shear, and Young moduli, both longitudinal and shear wave elastic wave velocities, stability, as well as phonon dispersions and corresponding phonon density of states of WZ-ZnS were surveyed. Our results for the ground state elastic and mechanical quantities of WZ-ZnS are about experiments and better than those of some published theoretical data. Obtained phonon-related results are also satisfactory when compared with experiments and other theoretical findings.
Highlights
The computational modeling of materials has been a successful and rapid tool to address the unclear points of physical interest
Phonon dispersion dispersion curve curve of Further, we have focused on the ground state phonon density of states (PDOS) of WZ ZnS to clarify the contribution of the both elements (Zn and S) to the phonon properties of the compound
We have focused on the ground state phonon density of states (PDOS) of WZ ZnS to clarify the contribution of the both elements (Zn and S) to the phonon properties of the compound
Summary
In 2008, Bilge et al [8], performed ab initio calculations based on projector augmented wave pseudo potential (PAW) They employed generalized gradient approximation (GGA) of density functional theory (DFT) to investigate the ground state mechanical and elastic properties of ZB, rock salt (NaCl), and WZ phases of ZnS. Yu et al [13] performed DFT calculations by using both the local density approximation (LDA) and GGA for the exchange-correlation potential and calculated the phonon dispersion curves and the phonon density of states of WZ ZnS in which the calculated values display good agreement with earlier experimental and theoretical data In another recent study, Ferahtia et al [14] published the first-principles plane-wave-based pseudopotential method calculations of the structural, elastic, and piezoelectric parameters of WZ ZnS and concluded a reasonable degree of agreement between their results and data available in the literature.
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