Local electronic and atomic structure of ce3+-containing fluoride/oxide determined by tem-eels and first-principles calculations

Abstract

We investigated the local atomic and electronic structure around Ce in CeF3 and Ce2O3 by the combination analysis of F- and O-K shell electron energy loss near edge structures (ELNES) and first-principles calculations. The energy width of the main edge structure depended on the interaction between Ce5d orbitals and the neighboring F/O atoms. Not only ELNES but also the reported emission and excitation spectra were qualitatively consistent with the electronic structures of density functional theory (DFT) calculations with Hubbard U for the Ce4f energy correction. Main factors determining the emission wavelength of the fluoride and Ce-doped oxides were discussed. © 2009 The Japan Institute of Metals.