Elastic Anisotropy and Thermal Properties of Sr2ZrMoO6 Double Perovskite under Different Pressure

This study investigates the elastic and thermal properties of the double perovskite Sr 2 ZrMoO 6 under different pressures from 0 to 80 GPa using first‐principles calculations within the generalized gradient approximation of density functional theory. The calculated second‐order elastic constants confirm the mechanical stability of the compound up to 80 GPa. The material exhibits significant elastic anisotropy, with elastic constants C 11 , C 33 , and C 44 showing distinct pressure‐dependent behavior. The elastic properties, including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio, all increase with a rise in pressure, which enhances the material's stiffness and rigidity, improving its resistance to deformation or fracture. The Pugh ratio greater than 0.57, a negative Cauchy constant, and a low Poisson's ratio suggest that the material remains brittle within the examined pressure range. The calculated tolerance factor and formation energy confirm its thermodynamic stability. The minimum thermal conductivity of the material increases slightly with pressure across all directions, maintaining the anisotropic order > > , indicating improved phonon transport under compression. The specific heat capacity increases with pressure at low temperatures and approaches the Dulong–Petit limit at higher temperatures. These findings suggest Sr 2 ZrMoO 6 holds potential for high‐performance optical waveguides and optoelectronic applications.