First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge

Abstract : We first present an extended introduction of the various methods used to extract electronic and structural information from the K pre-edge X-ray absorption spectra of 3d transition metal ions. The K pre-edge structure is then modelled for a selection of 3d transition metal compounds and analyzed using first-principles calculations based on the density functional theory (DFT) in the local density approximation (LDA). The selected compounds under study are presented in an ascending order of electronic structure complexity, starting with the Ti K-edge of rutile and anatase, and finishing with the Fe K-edge of the cyanomet-myoglobin. In most cases, the calculations are compared to polarized experimental spectra. It is shown that DFT-LDA methods enable us to reproduce satisfactorily the experimental features and to understand the nature of the electronic transitions involved in the pre-edge region. The limiting aspects of such methods in modelling the core-hole electron interaction and the 3d electron-electron repulsion are also pointed out.
Type de document :
Article dans une revue
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2010, 12, pp.5619-5633. <10.1039/B926499J>
Liste complète des métadonnées


https://hal.archives-ouvertes.fr/hal-00977994
Contributeur : Emilie Gaudry <>
Soumis le : lundi 20 octobre 2014 - 17:49:47
Dernière modification le : mardi 11 octobre 2016 - 14:11:36
Document(s) archivé(s) le : mercredi 21 janvier 2015 - 11:21:12

Fichier

PhysChemChemPhys.pdf
Fichiers éditeurs autorisés sur une archive ouverte

Identifiants

Collections

Citation

Delphine Cabaret, Amélie Bordage, Amélie Juhin, M. Arfaoui, Emilie Gaudry. First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2010, 12, pp.5619-5633. <10.1039/B926499J>. <hal-00977994>

Partager

Métriques

Consultations de
la notice

246

Téléchargements du document

751