Electronic structure of oxide fuels from experiment and first principles calculations

Abstract

Energy loss spectra from a variety of cubic oxides are compared with ab-initio calculations based on the density functional plane wave method (CASTEP). In order to obtain agreement between experimental and theoretical spectra, unique material specific considerations were taken into account. The spectra were calculated using various approximations to describe core-hole effects and electron. The calculations are based on both the generalized gradient approach and the local spin density approximation when dealing with the correlation to show qualitative agreement with the sensitive oxygen K-edge spectra in ceria, zirconia, and urania. Comparison of experimental and theoretical results let us characterize the main electronic interactions responsible for both the electronic structure and the resulting EELS spectra of the compounds in question. © 2010 IOP Publishing Ltd.