First principles study of structural, phonon, optical, elastic and electronic properties of Y3Al5O12

Structural, phonon, optical, elastic and electronic properties of Y3Al5O12 have been investigated by means of the first principles method with the Cambridge Serial Total Energy Package (CASTEP) code based on the density functional theory. The calculated lattice parameters, valence charge density, bond length and single crystal elastic properties at zero pressure are in good agreement with the available experimental data. The close agreement with the experimental values provides a good confirmation of the reliability of the calculations. Optical, elastic and phonon properties of Y3Al5O12 under pressures are performed. The results that are obtained show the changes of optical and elastic properties under the influence of applied pressure, and proving the dynamical stability of YAG are destructed when applied pressure up to 7 GPa. Moreover, polycrystalline elastic moduli are deduced according to the Reuss assumption. Those elastic constants provide important parameters that describe reliability of both physical model and engineering application at the atomistic level. The result of the density of states explains the nature of the electronic band structure.