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

被引：53

作者：

Shi, Siqi ^{[1
,2
]}

Ke, Xuezhi ^{[3
]}

Ouyang, Chuying ^{[4
]}

Zhang, Hua ^{[1
]}

Ding, Hangchen ^{[1
]}

Tang, Yuanhao ^{[1
]}

Zhou, Weiwei ^{[1
]}

Li, Peijuan ^{[1
]}

Lei, Minsheng ^{[4
]}

Tang, Weihua ^{[1
]}

机构：

[1] Zhejiang Sci Tech Univ, Dept Phys, Ctr Optoelect Mat & Devices, Hangzhou 310018, Peoples R China

[2] Chinese Acad Sci, State Key Lab High Performance Ceram & Superfine, Shanghai Inst Ceram, Shanghai 200050, Peoples R China

[3] E China Normal Univ, Dept Phys, Shanghai 200062, Peoples R China

[4] Jiangxi Normal Univ, Dept Phys, Nanchang 330022, Peoples R China

来源：

JOURNAL OF POWER SOURCES | 2009年 / 194卷 / 02期

基金：

中国国家自然科学基金;

关键词：

Ceria; Bonding nature; Optical properties; Lattice dynamics; First-principles calculations; DIELECTRIC-PROPERTIES; ELECTRONIC-STRUCTURE; OXIDE; POLARIZATION; SPECTRA;

D O I：

10.1016/j.jpowsour.2009.06.031

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：830 / 834

页数：5

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