Structural, Electronic, and Optical Properties of Cubic Y2O3: First-Principles Calculations

Structural, electronic, and optical properties of cubic Y2O3 were studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT). The ground-state properties were calculated and these results were in good agreement with the previous work. Furthermore, in order to understand the optical properties of cubic Y2O3, the complex dielectric function, refractive index, extinction coefficient, optical reflectivity, absorption coefficient, energy-loss function, and complex conductivity function were calculated, which were in favorable agreement with the theoretical and experimental values. We explained the origin of the absorption peaks using the theories of crystal-field and molecular-orbital bonding and investigated the relation between electronic structure and optical properties.