Electronic structure of [formula omitted] , where M = Rh, Pd, by MBJLDA calculations

Abstract

Electronic properties of pure and Rh/Pd-doped CeO2 materials are studied with the density functional theory (DFT) methods. Although the MBJLDA approach yields a reasonable band gap of CeO2, the position of the Ce 4f bands inside a gap of such a material may require further correction in the MBJLDA + U manner. The presence of additional transition metal d states in Ce1-xRhxO2 and Ce1-xPdxO2 materials results in their metallic character, which may be diminished due to an oxygen vacancy neighboring to the transition metal atom. The correspondence between the electronic structures of Rh- and Pd-doped CeO2 is discussed based on the density of states plots and X-ray absorption spectra.