Ab initio study of \{In,Ru,Ir\}-doped CeO2

Structural and electronic properties of ceria doped with Indium, Ruthenium and Iridium were calculated using the Full-Potential Augmented Plane Waves with local orbital Method (APW+lo), within the Density Functional Theory. DFT calculations were performed for 1x1x2 and 2x2x2 supercells using GGA and hybrid exchange-correlation potentials. For each cell the atoms were relaxed by minimizing forces. Geometric and band structure results are examined and a comparison with pure ceria structural and electronic properties is performed.