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The electronic structure,optical and lattice dynamical properties of CeO2 are studied 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 distribution indicate that CeO2 is an insulator with covalent bonding between Ce and O atoms. Calculated dielectric constants,Born effective charge tensors,phonon dispersion curves reproduce the experimental data reasonably.
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Keywords:
- electronic structure /
- optical properties /
- lattice dynamics /
- first-principles calculation







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