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

• Verfasst von: Hunault, Myrtille [VerfasserIn]
• Verfasst von: Haverkort, Maurits W. [VerfasserIn]
• Titel: Tracking the signature of low symmetry environments in the XAS K pre-edge
• Verf.angabe: M. Hunault, V. Vercamer, M.W. Haverkort, M.-A. Arrio, C. Brouder, G. Calas and A. Juhin
• Fussnoten: Gesehen am 08.11.2017
• Titel Quelle: Enthalten in: Journal of physics / Conference Series
• Jahr Quelle: 2016
• Band/Heft Quelle: 712(2016,1) Artikel-Nummer 012005, 5 Seiten
• ISSN Quelle: 1742-6596
• DOI: doi:10.1088/1742-6596/712/1/012005
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1565157966

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 Co 2+ 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 (O h , T d ) and lower symmetries (C 4v , D 3h ), and allows quantitative derivation of the local p-d mixing.