Vie de l'Institut - Institut de minéralogie et de physique des milieux condensés

 Institut de Minéralogie et de Physique des Milieux Condensés

Université P. et M. Curie, 4, Place Jussieu, 75005 Paris

Salle de Conférence (401),

4ème étage, Tour 23, couloir 22-23

Introduction of Ab-initio Multiplet Method for X-ray Absorption Spectroscopy

Hidekazu Ikeno (Fukui Institute for Fundamental Chemistry, Kyoto Universit)y

 
The metal L2,3 x-ray absorption spectra (XAS) of 3d transition metal (TM) compounds shows widely spread multiplet structures because of the strong interaction between the core TM-2p and 3d electrons. The development of ab-initio method to simulate TM-L2,3 XAS is an issue with great interest.

In this talk, the ab-initio multiplet method for TM-L2,3 XAS is introduced. This method is equivalent to the configuration interaction method in quantum chemistry using small cluster models. All ligand field effects can be taken into account by using molecular spinors instead of atomic spinors. Charge transfer from ligands to TM atoms can also be included. Experimental spectra from many compounds with different 3d-electron numbers and coordination numbers have been successfully reproduced without any empirical parameters [1-3]. The effects of the ligand field and charge transfer on spectral shapes will be discussed.

[1] H. Ikeno, et al., Phys. Rev. B 72, 75123 (2005).
[2] H. Ikeno, et al., Ultramicroscopy 106, 970 (2006).
[3] H. Ikeno et al., J. Phys.: Condens. Matter 21, 104208 (2009).

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