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

16th International Conference on X-ray Absorption Fine Structure

Hunault, M.^1 ; Vercamer, V.^1,2 ; Haverkort, M.W.^3 ; Arrio, M.-A.^1 ; Brouder, C.^1 ; Calas, G.^1 ; Juhin, A.^1

Sorbonne Universitiés, UPMC Univ Paris 06, CNRS, IRD, MNHN-aor6 Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, 4 place Jussieu, Paris Cedex 05

75252, France^1

AGC France SAS, 100 rue Léon Gambetta, Boussois

59168, France^2

Max-Planck-Institut für Chemische Physik Fester Stoffe, Nöthnitzer Str. 40, Dresden

01187, Germany^3

关键词: Absolute intensity;    Crystalline compounds;    Dipole transition;    Electric quadrupoles;    Ligand field;    Local symmetry;    Pre-edge features;    Pre-edges;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/712/1/012005/pdf
DOI  :  10.1088/1742-6596/712/1/012005

来源: IOP

【 摘 要 】

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 (C4v, D3h), and allows quantitative derivation of the local p-d mixing.