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

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• 作者：Siqi Shi ; Xuezhi Ke ; Chuying Ouyang ; Hua Zhang ; Hangchen Ding ; Yuanhao Tang ; Weiwei Zhou ; Peijuan Li ; Minsheng Lei ; Weihua Tang
• 关键词：Ceria ; Bonding nature ; Optical properties ; Lattice dynamics ; First-principles calculations
• 刊名：Journal of Power Sources
• 出版年：2009
• 出版时间：1 December 2009
• 年：2009
• 卷：194
• 期：2
• 页码：830-834
• 全文大小：760 K

文摘

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.