| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1294035 | Journal of Power Sources | 2009 | 5 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
Siqi Shi, Xuezhi Ke, Chuying Ouyang, Hua Zhang, Hangchen Ding, Yuanhao Tang, Weiwei Zhou, Peijuan Li, Minsheng Lei, Weihua Tang,