Volume 51, Number 4, August II 2000
|Page(s)||454 - 460|
|Section||Condensed matter: electronic structure, electrical, magnetic, and optical properties|
|Published online||01 September 2002|
Calculation of multipole transitions at the Fe K pre-edge through p-d hybridization in the Ligand Field Multiplet model
Laboratoire de Minéralogie-Cristallographie,
Tour 16, Case 115, 4 place Jussieu, 75252 Paris Cedex 05, France
Accepted: 13 June 2000
For the first time, commonly unaccessible local electronic structure parameters of Fe2+ and Fe3+ in minerals are derived from the calculation of the pre-edge features of X-ray absorption spectra at the Fe K edge. The Ligand Field Multiplet approach is used to calculate the eigenstates of the ions and the absolute intensities of the electric-quadrupole and dipole transitions involved in the pre-edge. For ions in tetrahedral symmetry, a new model for p-d hybridization is developed. The degree of admixture between 3d and 4p levels is derived and local structure parameters (crystal field, bond covalency) are obtained.
PACS: 78.70.Dm – X-ray absorption spectra / 71.70.Ch – Level splitting and interactions: Crystal and ligand fields
© EDP Sciences, 2000
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