Electronic structure, optical and lattice dynamical properties of CeO2 : A first-principles study

被引：2
|
作者：
Li Pei-Juan [1 ]
Zhou Wei-Wei [1 ]
Tang Yuan-Hao [1 ]
Zhang Hua [1 ]
Shi Si-Qi [1 ]
机构：
[1] Zhejiang Sci Tech Univ, Ctr Optoelect Mat & Devices, Dept Phys, Xiasha Coll Pk, Hangzhou 310018, Zhejiang, Peoples R China
来源：
ACTA PHYSICA SINICA | 2010年 / 59卷 / 05期
基金：
中国国家自然科学基金;
关键词：
electronic structure; optical properties; lattice dynamics; first-principles calculation; DIELECTRIC-PROPERTIES; OXIDE; POLARIZATION; SURFACE; AU;
D O I：
10.7498/aps.59.3426
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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.
引用
收藏
页码：3426 / 3431
页数：6
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