Ab initio prediction of the first and second pressure derivatives of isothermal bulk modulus for the high-pressure rocksalt phase of ZnO

Because of the significance of the first and second pressure derivatives of the isothermal bulk modulus, a detailed theoretical study of the high-pressure rocksalt phase of ZnO under high pressure and temperature has been carried out by means of first-principles density functional theory calculations combined with the quasi-harmonic Debye model in which the phononic effects are considered. Particular attention is paid to the predictions of the isothermal bulk modulus and its pressure derivatives which play central role in the formulation of approximate equations of state for the first time.