Bonds, bands and elasticity of smithsonite rock
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).