Theoretical investigation of elastic constants and related properties of compressed PbO2

This work aims to study the structural and elastic properties of tetragonal lead dioxide (β-PbO2) material using first-principles calculations. Features such as lattice parameters, bulk modulus and its first pressure derivative, elastic constants, mechanical parameters, sound velocities, Debye temperature and melting temperature have been investigated, and their dependence on pressure in the range 0–1 GPa has been analyzed and discussed. Upon compression, the stiffness of the material of interest is found to become larger as compared to that at zero pressure. Moreover, its tetragonal structure fulfills the mechanical stability criteria in all studied pressure range. Besides, the analysis of Pugh’s ratio shows that PbO2 behaves in a ductile manner.