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Issue 35, 2012
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Charge localization increases chemical expansion in cerium-based oxides

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Abstract

In this work, we demonstrate the mechanism by which electronic charge localization increases the chemical expansion coefficient in two model systems, CeO2−δ and BaCeO3−δ. Using Density Functional Theory calculations, we predict that this coefficient is increased by more than 70% when charge is fully localized, consistent with the observation that materials with a smaller degree of charge localization have smaller chemical expansion coefficients. This finding has important consequences for devising materials with smaller chemical expansion coefficients and for the reliability of the widely-used Shannon's ionic radii.

Graphical abstract: Charge localization increases chemical expansion in cerium-based oxides

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Publication details

The article was received on 09 Mar 2012, accepted on 18 Jun 2012 and first published on 18 Jun 2012


Article type: Communication
DOI: 10.1039/C2CP40754J
Citation: Phys. Chem. Chem. Phys., 2012,14, 12070-12074
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    Charge localization increases chemical expansion in cerium-based oxides

    D. Marrocchelli, S. R. Bishop, H. L. Tuller, G. W. Watson and B. Yildiz, Phys. Chem. Chem. Phys., 2012, 14, 12070
    DOI: 10.1039/C2CP40754J

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