First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge - Archive ouverte HAL Access content directly
Journal Articles Physical Chemistry Chemical Physics Year : 2010

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.
Fichier principal
Vignette du fichier
PhysChemChemPhys.pdf (2.45 Mo) Télécharger le fichier
Origin Publisher files allowed on an open archive
Loading...

Dates and versions

hal-00977994 , version 1 (20-10-2014)

Identifiers

Cite

Delphine Cabaret, Amélie Bordage, Amélie Juhin, Mounir 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, 2010, 12 (21), pp.5619-5633. ⟨10.1039/B926499J⟩. ⟨hal-00977994⟩
219 View
2464 Download

Altmetric

Share

Gmail Mastodon Facebook X LinkedIn More