CHABAUD, Sylvie; BELLIN, Ch.; MAURI, Francesco; LOUPIAS, G.; RABII, S.; CROGUENNEC, Laurence; POUILLERIE, Caroline; DELMAS, Claude; BUSLAPS, Th.

doi:10.1016/j.jpcs.2003.10.021

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CHABAUD, Sylvie
Institut de minéralogie et de physique des milieux condensés [IMPMC]

BELLIN, Ch.
Institut de minéralogie et de physique des milieux condensés [IMPMC]

MAURI, Francesco
Institut de minéralogie et de physique des milieux condensés [IMPMC]

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Journal of Physics and Chemistry of Solids. 2004, vol. 65, n° 2-3, p. 241-243

Elsevier

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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.< Leer menos

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Electronic density distorsion of NiO2 due to intercalation by Li.

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