Charge localization in Co-doped Ceria with Oxygen vacancies

G. MURGIDA; V. VILDOSOLA; V. P. FERRARI; A. M. LLOIS

Workshop; At the Frontiers of Condensed Matter; 2010

In this work we report Density functional theory (DFT) calculations on bulk Cerium oxide dopedwith magnetic impurities of Cobalt atoms in the presence of Oxygen vacancies. Using the frameworkof the DFT + U approach to take into account the effects of electronic correlations in the Ce4f states, we evaluate the relative stability for different configurations of vacancies and show thatthey tend to locate close to the Co impurities. In addition, we address the issue of the charge localizationthat takes place due to desoxygenation processes, finding that the excess electrons reside atCe atoms which are next nearest neighbours of the vacancy site