title: Variation of Zr-L2,3 XANES in tetravalent zirconium oxides.
abstract: Zr-L2,3 XANESs of tetravalent zirconium oxides with different coordination numbers and local symmetries are systematically investigated by ab initio multiplet calculations using fully relativistic molecular spinors for model clusters. Experimental Zr-L2,3 XANESs are obtained for SrZrO3, m-ZrO2 (monoclinic) and t-ZrO2 (tetragonal). The theoretical spectra are in good agreement with the experimental data. The multiplet effects are found to play essential roles in determining the peak shape. The shapes of L3- and L2-edges are systematically different. The intensity ratios of the doublet peaks at both L3- and L2-edges are found to be sensitive to the coordination number of Zr. The ratio can therefore be used to estimate the coordination number of Zr in such oxides.
authors.affiliation: Fukui Institute for Fundamental Chemistry, Kyoto University, Takano-Nishihiraki, Sakyo, Kyoto, Japan. ikeno@fukui.kyoto-u.ac.jp
authors.forename: Hidekazu
authors.initials: H
authors.lastname: Ikeno
authors.forename: Michael
authors.initials: M
authors.lastname: Krause
authors.forename: Thomas
authors.initials: T
authors.lastname: Höche
authors.forename: Christian
authors.initials: C
authors.lastname: Patzig
authors.forename: Yongfeng
authors.initials: Y
authors.lastname: Hu
authors.forename: Antje
authors.initials: A
authors.lastname: Gawronski
authors.forename: Isao
authors.initials: I
authors.lastname: Tanaka
authors.forename: Christian
authors.initials: C
authors.lastname: Rüssel