Pantheon SEMPARIS Le serveur des séminaires parisiens Paris

Statut Confirmé
Domaines cond-mat
Date Vendredi 11 Fevrier 2011
Heure 14:30
Institut IMPMC
Salle 4ème Etage, Tour 22-23, Salle 1, UPMC, 4 Place Jussieu, Paris
Nom de l'orateur Ikeno
Prenom de l'orateur Hidekazu
Addresse email de l'orateur
Institution de l'orateur Fukui Institute for Fundamental Chemistry, Kyoto University
Titre Introduction of Ab-initio Multiplet Method for X-ray Absorption Spectroscopy
Résumé 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).
Numéro de preprint arXiv
Commentaires Invité par Amélie Juhin
Fichiers attachés
  • seminIKENO2011.pdf (128730 bytes) OPEN

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