Investigating the electronic structure of fluorite-structured oxide compounds: comparison of experimental EELS with first principles calculations

J Phys Condens Matter. 2012 Jul 25;24(29):295503. doi: 10.1088/0953-8984/24/29/295503. Epub 2012 Jun 27.

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.

Publication types

  • Comparative Study
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Electrons*
  • Least-Squares Analysis
  • Oxides / chemistry*
  • Quantum Theory*
  • Spectroscopy, Electron Energy-Loss*

Substances

  • Oxides