Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 14, Issue 35, Pages 12070-12074Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp40754j
Keywords
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Funding
- Government of Ireland
- Trinity Centre for High Performance Computing
- U.S. Department of Energy [DE SC0002633]
- World Premier International Research Center Initiative (WPI)
- MEXT, Japan
- Schlumberger Research Centre
- National Science Foundation [TG-DMR100098, TG-DMR110004]
- Science Foundation Ireland [08/RFP/MTR1044, 09/RFP/MTR2274]
- U.S. Department of Energy (DOE) [DE-SC0002633] Funding Source: U.S. Department of Energy (DOE)
- Science Foundation Ireland (SFI) [08/RFP/MTR1044, 09/RFP/MTR2274] Funding Source: Science Foundation Ireland (SFI)
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In this work, we demonstrate the mechanism by which electronic charge localization increases the chemical expansion coefficient in two model systems, CeO2-delta and BaCeO3-delta. 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.
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