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

Siqi Shi; Xuezhi Ke; Chuying Ouyang; Hua Zhang; Hangchen Ding; Yuanhao Tang; Weiwei Zhou; Peijuan Li; Minsheng Lei; Weihua Tang

doi:10.1016/j.jpowsour.2009.06.031

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

Siqi Shi^*
, Xuezhi Ke
, Chuying Ouyang
, Hua Zhang
, Hangchen Ding
, Yuanhao Tang
, Weiwei Zhou
, Peijuan Li
, Minsheng Lei
, Weihua Tang

^*此作品的通讯作者

物理与电子科学学院

Zhejiang Sci-Tech University
CAS - Shanghai Institute of Ceramics
Jiangxi Normal University

科研成果: 期刊稿件 › 文章 › 同行评审

54 引用（Scopus）

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.

源语言	英语
页（从-至）	830-834
页数	5
期刊	Journal of Power Sources
卷	194
期	2
DOI	https://doi.org/10.1016/j.jpowsour.2009.06.031
出版状态	已出版 - 1 12月 2009

联合国可持续发展目标

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可持续发展目标 7 经济适用的清洁能源

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10.1016/j.jpowsour.2009.06.031

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

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.",

keywords = "Bonding nature, Ceria, First-principles calculations, Lattice dynamics, Optical properties",

author = "Siqi Shi and Xuezhi Ke and Chuying Ouyang and Hua Zhang and Hangchen Ding and Yuanhao Tang and Weiwei Zhou and Peijuan Li and Minsheng Lei and Weihua Tang",

year = "2009",

month = dec,

day = "1",

doi = "10.1016/j.jpowsour.2009.06.031",

language = "英语",

volume = "194",

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T1 - First-principles investigation of the bonding, optical and lattice dynamical properties of CeO2

AU - Shi, Siqi

AU - Ke, Xuezhi

AU - Ouyang, Chuying

AU - Zhang, Hua

AU - Ding, Hangchen

AU - Tang, Yuanhao

AU - Zhou, Weiwei

AU - Li, Peijuan

AU - Lei, Minsheng

AU - Tang, Weihua

PY - 2009/12/1

Y1 - 2009/12/1

N2 - 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.

AB - 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.

KW - Bonding nature

KW - Ceria

KW - First-principles calculations

KW - Lattice dynamics

KW - Optical properties

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U2 - 10.1016/j.jpowsour.2009.06.031

DO - 10.1016/j.jpowsour.2009.06.031

M3 - 文章

AN - SCOPUS:69449085859

SN - 0378-7753

VL - 194

SP - 830

EP - 834

JO - Journal of Power Sources

JF - Journal of Power Sources

IS - 2

ER -

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

摘要

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