Theoretical study of the structural, elastic and phonon dispersion properties of tungsten trioxide photo catalyst

The first-principles calculations of the structural, Elastic, and phonon dispersion properties of cubic structure of tungsten trioxide have been performed with a Generalized Gradient Approximation (GGA) and ultrasoft-pseudopotential method based on the density functional theory. The pressure dependence of the elastic constants, bulk modulus, shear modulus, Young modulus, elastic Debye temperature, elastic anisotropy factor, Poisson ratios, Ductility, elastic velocities and Kleinmann parameter are presented. An analysis for the calculated elastic constants has been made to reveal the mechanical instability of WO3 up to 150 GPa. From the phonon dispersions of WO3, it is seen that the phonon frequencies increase as the volume decreases. The results show that the lattice constant and cell volume are in good agreement with experimental results. The elastic properties of tungsten trioxide, cubic, are examined for the first time.