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Abstract

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.

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[1]
[2]
[3]
[4]
[5]
[6]
[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
[15]
[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
[24]
[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]
[33]
[34]
[35]
[36]
[37]
[38]
[39]
[40]
[41]

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[2]
[3]
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[7]
[8]
[9]
[10]
[11]
[12]
[13]
[14]
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[16]
[17]
[18]
[19]
[20]
[21]
[22]
[23]
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[25]
[26]
[27]
[28]
[29]
[30]
[31]
[32]
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[34]
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[37]
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[40]
[41]

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Vol. 59, Issue 5 - 2010-03-05

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