Electronic density distortion due to intercalation by Li

High resolution measurements of Compton profiles of LixNiO2 have been carried out using 60 keV photons at ESRF (Grenoble, France). Theoretical profiles are obtained using the plane wave expansion of wave functions calculated using ab-initio SCF method. Theory and experiment are in good agreement. We have further decomposed the charge density modification into a rigid charge transfer from lithium to eg* states of NiO2 and the distorsion of NiO2 charge density mainly due to Ni–O bond changes resulting from lattice parameter change and Jahn-Teller effect.

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Source ISSN: 0022-3697
Author Chabaud, Sylvie, Bellin, Ch., Mauri, Francesco, Loupias, G., Rabii, S., Croguennec, Laurence, Pouillerie, Corinne, Delmas, Claude, Buslaps, Th.
Maintainer CCSD
Last Updated May 10, 2026, 12:08 (UTC)
Created May 10, 2026, 12:08 (UTC)
Identifier hal-00084050
Language en
contributor Laboratoire de minéralogie, cristallographie de Paris (LMCP) ; Université Pierre et Marie Curie - Paris 6 (UPMC)-Université Paris Diderot - Paris 7 (UPD7)-Institut de Physique du Globe de Paris (IPG Paris)-Centre National de la Recherche Scientifique (CNRS)
creator Chabaud, Sylvie
date 2004-05-10T00:00:00
harvest_object_id 7418a764-5790-4484-8d28-dbb3c42d494a
harvest_source_id 3374d638-d20b-4672-ba96-a23232d55657
harvest_source_title test moissonnage SELUNE
metadata_modified 2025-12-24T00:00:00
relation info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jpcs.2003.10.021
set_spec type:ART