First-principles studies of the structural, elastic, and lattice dynamical properties of ZrMo2 and HfMo2

A comprehensive investigation of the structural, elastic, and lattice dynamical properties for ZrMo2 and HfMo2 with C14, C15, C36, and CeCu2 phases are conducted using density functional total energy calculations. The results have showed that C15 phase for both materials is energetically more stable than C14, C36 and CeCu2 phases. We have also estimated the mechanical behaviours of these compounds, including mechanical stability, bulk modulus, Young's modulus, shear modulus, Poisson's ratio, ductility, and anisotropy. Additionally, the lattice dynamical properties are analyzed and discussed exhaustively for these phases. The calculated properties agree well with available experimental and theoretical data.