Browsing Chemistry (Scholarly Publications) by Author "MARROCCHELLI, DARIO"
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Charge localization increases chemical expansion in cerium-based oxides
WATSON, GRAEME; MARROCCHELLI, DARIO (2012)In this work, we demonstrate the mechanism by which electronic charge localization increases the chemical expansion coefficient in two model systems, CeO 2-? and BaCeO 3-?. Using Density Functional Theory calculations, we ...