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Issue 25, 2016
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Electronic and optical properties of CeO2 from first principles calculations

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Abstract

First-principles calculations of the electronic structure of CeO2 nanoparticles (NPs) were performed to investigate published experimental data obtained by different spectroscopies. The main features of the valence and conduction bands have been analyzed from the total and partial density of states. Several functionals were applied to interpret and quantify the optical properties, including the dielectric function, extinction coefficient and refractive index. It is found that the on-site hybrid functional B3PW91 modelled most suitably the band gap region of CeO2 NPs and consequently gave a more accurate band gap value. It also agreed very well with the experimental values especially in the visible-ultraviolet optical range.

Graphical abstract: Electronic and optical properties of CeO2 from first principles calculations

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Publication details

The article was received on 05 Feb 2016, accepted on 23 May 2016 and first published on 08 Jun 2016


Article type: Paper
DOI: 10.1039/C6AY00374E
Anal. Methods, 2016,8, 5045-5052

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    Electronic and optical properties of CeO2 from first principles calculations

    M. E. Khalifi, F. Picaud and M. Bizi, Anal. Methods, 2016, 8, 5045
    DOI: 10.1039/C6AY00374E

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