First-principles investigation of the bonding, optical and lattice dynamical properties of CeO2

Bonding, optical and lattice dynamical properties of CeO2 are investigated using first-principles density-functional theory taking into account the on-site Coulomb interaction within the LDA + U scheme. Results of the charge-density and electron-localization function distributions indicate that the bonding nature in CeO2 is covalent bonding between Ce and O atoms. Calculated dielectric constants, Born effective charge tensors, phonon dispersion curves are in agreement with available experimental data.