Electronic structure of Ce1−xMxO2 , where M = Rh, Pd, by MBJLDA calculations

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