abouibes's blog

The high-pressure behavior of zinc carbonate ZnCO3 has been investigated using universal structure prediction method together with the density functional theory. In order to explore all possible structures under pressure, separate calculations at high pressure are done here with increasing number of formula units in the unit cell. Two pressures induced phase transitions were considered. The first one occurs at 78 GPa and the second one at 121 GPa.

The objective here is to spread out in detail the various fundamental state properties of smithsonite rock (ZnCO3) for which the most intrinsic quantities remain still unknown. First-principles electronic structure calculations based on the density functional theory with the pseudopotential method were performed using diverse functionals. A number of mechanical quantities were evaluated such as bulk modulus, elastic constants, Young's and shear moduli, and transversal and longitudinal sound velocities (VS and VP).