ZHANG, Yuesheng; CASTETS, Aurore; CARLIER, Dany; MÉNÉTRIER, Michel; BOUCHER, Florent

doi:10.1021/jp304762f

Métadonnées

Afficher la notice complète

Licence d’utilisation du document

ZHANG, Yuesheng
Institut des Matériaux Jean Rouxel [IMN]

CASTETS, Aurore
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

CARLIER, Dany
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

Langue

Article de revue

Ce document a été publié dans

Journal of Physical Chemistry C. 2012, vol. 116, n° 33, p. 17393-17402

American Chemical Society

Résumé en anglais

In the context of the development of NMR Fermi contact shift calculations for assisting structural characterization of battery materials, we propose an accurate, efficient, and robust approach based on the use of an all electron method. The full-potential linearized augmented plane wave method, as implemented in the WIEN2k code, is coupled with the use of hybrid functionals for the evaluation of hyperfine field quantities. The WIEN2k code is able to fully relax relativistic core states and uses an autoadaptive basis set that is highly accurate for the determination of the hyperfine field. Furthermore, the way hybrid functional approaches are implemented offers the possibility to use them at no additional computational cost. In this paper, NMR Fermi contact shifts for lithium are studied in different classes of paramagnetic materials that present an interest in the field of Li-ion batteries: olivine LiMPO4 (M = Mn, Fe, Co, Ni), anti-NASICON type Li3M2(PO4)3 (M = Fe, V), and antifluorite-type Li6CoO4. Making use of the possibility to apply partial hybrid functionals either only on the magnetic atom or also on the anionic species, we evidence the role played by oxygen atoms on polarisation mechanisms. Our method is quite general for an application on various types of materials.< Réduire

Mots clés en anglais

Hybrid Functional

GGA+U

NMR Fermi contact shift

DFT

Métadonnées

Licence d’utilisation du document

Simulation of NMR Fermi contact shifts for Lithium battery materials: the need of an efficient hybrid functional approach

Langue

Ce document a été publié dans

Résumé en anglais

Mots clés en anglais

DOI

Origine

Unités de recherche