Related Experiment Video
Updated: Apr 25, 2026
Low-energy Cathodoluminescence for OxyNitride Phosphors
Published on: November 15, 2016
Investigating the electronic structure of fluorite-structured oxide compounds: comparison of experimental EELS with
J A Aguiar1, Q M Ramasse, M Asta
1Department of Chemical Engineering and Materials Science, University of California, Davis, Davis, CA 95616, USA. jeffery.aguiar@gmail.com
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.
Related Concept Videos
03:07Electron Affinity
02:48Ionic Bonding and Electron Transfer
02:54Lewis Structures of Molecular Compounds and Polyatomic Ions
02:27Predicting Molecular Geometry
02:42Ionic Crystal Structures
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...