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

School of Physics and Electronic Science

Research output: Contribution to journal › Article › peer-review

54 Scopus citations

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.

Original language	English
Pages (from-to)	830-834
Number of pages	5
Journal	Journal of Power Sources
Volume	194
Issue number	2
DOIs	https://doi.org/10.1016/j.jpowsour.2009.06.031
State	Published - 1 Dec 2009

Keywords

Bonding nature
Ceria
First-principles calculations
Lattice dynamics
Optical properties

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This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1016/j.jpowsour.2009.06.031

Cite this

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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.",

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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",

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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

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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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