Pressure and Temperature Induced Phase Transition of ZnS from First-Principles Calculations

The pressure induced phase transition of ZnS from the wurtzite (WZ) and the zincblende (ZB) structures to the rocksalt (RS) structure and the temperature induced phase transition from the ZB structure to the WZ structure are investigated by ab initio plane-wave pseudopotential density-functional theory (DFT), together with the quasi-harmonic Debye model. It is found that the zero-temperature transition pressures from the WZ-ZnS and the ZB-ZnS to the RS-ZnS are 17.20 and 17.37GPa, respectively. The zero-pressure transition temperature from the ZB-ZnS to the WZ-ZnS is 1199K. All these results are consistent with the available experimental data. Moreover, the dependences of the normalized primitive cell volume V/V₀ on pressure and thermal expansion coefficient α on temperature are also obtained successfully.