Tracking the signature of low symmetry environments in the XAS K pre-edge

Hunault, M.; Vercamer, V.; Haverkort, M. W.; Arrio, M-A; Brouder, C.; Calas, G.; Juhin, A.

doi:10.1088/1742-6596/712/1/012005

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Tracking the signature of low symmetry environments in the XAS K pre-edge

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Haverkort, M. W.
Maurits Haverkort, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Hunault, M., Vercamer, V., Haverkort, M. W., Arrio, M.-A., Brouder, C., Calas, G., et al. (2016). Tracking the signature of low symmetry environments in the XAS K pre-edge. Journal of Physics: Conference Series, 712: 012005, pp. 1-4. doi:10.1088/1742-6596/712/1/012005.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002C-3E88-3

Abstract

For Co-containing crystalline compounds measured by XAS, the influence of the local symmetry on the K pre -edge features is studied using advanced Ligand Field Multiplet (LFM) calculations, which accurately take into account the p -d hybridization. The LFM theory is used to calculate the K pre -edge spectra of Co2+ in various environments and the absolute intensities of electric -quadrupole and -dipole transitions involved in the pre -edge. This enables to reproduce the spectra for cubic (Oh, Td) and lower symmetries (C D3h), and allows quantitative derivation of the local p -d mixing.