Studies on the electronic structure and the elastic properties of the Gd2SiO5 crystal with GGA plus U approach

An important optical host material - Gadolinium silicate Gd2SiO5 is investigated within the framework of density functional theory and projector-augmented-wave methods. The GGA+U approach has been used to account for the strong on-site Coulomb repulsion among the localized Gd-4f electrons. The effective on-site Coulomb interaction U-eff has been examined systematically and is set to 8eV. The calculated elastic properties and refractive index using our chosen parameters are in agreement with the experimental results. This shows that the method and calculation parameters selected in this paper are suitable for studying the Gd2SiO5 crystal, which will provide the good base for further investigating the properties of the crystal.