Ab Initio Calculation of the Defect Structure of Ceria

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© 2013 ECS - The Electrochemical Society
, , Citation Manfred Martin et al 2013 ECS Trans. 57 2405 DOI 10.1149/05701.2405ecst

1938-5862/57/1/2405

Abstract

We present a defect chemical treatment of ceria, CeO2-δ¸ based on formation energies of point defects which we calculated using density functional theory within the GGA+U approximation. All possible defect charge states are considered. In addition we consider polarons, associates of polarons with oxygen vacancies and vacancy-vacancy repulsion. Using the above ab initio data we calculate KrögerVink diagrams and compare them to experimental data.

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