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

J A Aguiar, Q M Ramasse, M Asta, N D Browning

Department of Chemical Engineering and Materials Science, University of California, Davis, Davis, CA 95616, USA. jeffery.aguiar@gmail.com

Journal of physics. Condensed matter : an Institute of Physics journal 2012 Jul 25

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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.

Citation

J A Aguiar, Q M Ramasse, M Asta, N D Browning. Investigating the electronic structure of fluorite-structured oxide compounds: comparison of experimental EELS with first principles calculations. Journal of physics. Condensed matter : an Institute of Physics journal. 2012 Jul 25;24(29):295503