Abstract
We have performed an ab initio study of pressure-dependent dielectric and lattice dynamical properties of ${\mathrm{CeO}}_{2}$. The calculations have been carried out within the local density functional approximation using norm-conserving pseudopotentials and a plane-wave basis. Born effective charge tensors, dielectric permittivity tensors, the phonon dispersion curves, and their Gr\"uneisen parameters are calculated using density functional perturbation theory. The calculated results agree well with the experiments. Also, we have found that treating the $4f$ electrons of cerium as valence states is crucial for a satisfactory description of the lattice dynamical properties of ${\mathrm{CeO}}_{2}$.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.