title: Investigating the electronic structure of fluorite-structured oxide compounds: comparison of experimental EELS with first principles calculations.
abstract: Energy loss spectra from fluorite-structured ZrO(2), CeO(2), and UO(2) compounds are compared with theoretical calculations based on density functional theory (DFT) and its extensions, including the use of Hubbard-U corrections (DFT + U) and hybrid functionals. Electron energy loss spectra (EELS) were obtained from each oxide using a scanning transmission electron microscope (STEM). The same spectra were computed within the framework of the full-potential linear augmented plane-wave (FLAPW) method. The theoretical and experimental EEL spectra are compared quantitatively using non-linear least squares peak fitting and a cross-correlation approach, with the best level of agreement between experiment and theory being obtained using the DFT + U and hybrid computational approaches.
authors: Department of Chemical Engineering and Materials Science, University of California, Davis, Davis, CA 95616, USA. jeffery.aguiar@gmail.com
authors: J A
authors: JA
authors: Aguiar
authors: Q M
authors: QM
authors: Ramasse
authors: M
authors: M
authors: Asta
authors: N D
authors: ND
authors: Browning
mesh_terms: D004583:Electrons; D016018:Least-Squares Analysis; D010087:Oxides / Q000737:chemistry*; D011789:Quantum Theory; D046590:Spectroscopy, Electron Energy-Loss
chemical_list: D010087:Oxides