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Rare-earth doped form, ceria (CeO2) is of interest as a potential candidatefor solid oxide fuel cells (SOFCs) because of its relatively high oxygen ionconductivity at temperatures below 600 {\deg}C. At the present time,computational chemistry has reached a certain maturity which allows predictionof materials properties that are difficult to observe experimentally. However,understanding of the roles of dopants on the oxygen ion conduction in CeO2 isstill incomplete for quantitatively reliable analysis due to strong electroncorrelation of 4f electrons. In this study, density functional theorycalculations with Hubbard U corrections are conducted to discuss ionic/covalentinteractions in rare-earth-doped CeO2 and their consequences to oxygen ionconduction. The study suggests that the variable occupancy of empty 4f orbitalsis important typically for early Ln elements to produce the covalentinteractions that essentially affect formation and migration of oxygenvacancies. This finding is important in understanding the factors responsiblefor oxygen ion diffusion in doped CeO2.

A DFT+U study on the contribution of 4f electrons to oxygen vacancy formation and migration in Ln-doped CeO2