Defects and dopants in cerium oxide (CeO₂)

Cerium oxide (CeO₂), or ceria, is a rare-earth oxide with important applications, including catalysis and solid-oxide fuel cells. Although certain native point defects and impurities (dopants) in ceria have been studied computationally by different research groups, a comprehensive understanding of its defect physics is still lacking. In addition, defects in the material often have large atomic relaxations, and first-principles calculations can provide unreliable results if care is not taken. In this talk, we provide a detailed understanding of defect physics in ceria. Our focus is on electronic and ionic native point defects and select impurities that are of technological importance. The results are obtained from hybrid density-functional calculations using large supercell sizes. Comparison with experiments will also be discussed.