Symmetry role on the preedge X-ray absorption fine structure at the metal K edge.
The preedge features in a system with "even" symmetry, apart from quadrupolar transition contribution, are mainly dipolar in character, associated with the existence of unoccupied states made up of mixed cation-4p with higher-neighboring cation-3d orbitals, and reflect the density of states due to the medium-range order of the system. In "odd" symmetry materials these preedge features are the result of a transition from the 1s to a final density of states of p symmetry due to an unsymmetrical mixing of the ligand wave functions with the central cation 3d orbitals, similar to atetrahedral configuration. These results are validated for Fe as a photoabsorber by comparing XAS spectra of Fe2SiO4 (fayalite) to ab initio full multiple scattering calculations at the Fe K edge, but pertain to all systems containing sixfold-coordinated cations.
Wu
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Institute of High Energy Physics, Chinese Academy of Sciences, Beijing, PR China.
Natoli
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Marcelli
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Paris
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Seifert
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Zhang
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Liu
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