title: Charge localization increases chemical expansion in cerium-based oxides.
abstract: In this work, we demonstrate the mechanism by which electronic charge localization increases the chemical expansion coefficient in two model systems, CeO(2-δ) and BaCeO(3-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.
authors: Department of Nuclear Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, USA. dmarrocc@mit.edu byildiz@mit.edu
authors: Dario
authors: D
authors: Marrocchelli
authors: Sean R
authors: SR
authors: Bishop
authors: Harry L
authors: HL
authors: Tuller
authors: Graeme W
authors: GW
authors: Watson
authors: Bilge
authors: B
authors: Yildiz