Abstract
High resolution measurements of Compton profiles of Li x NiO 2 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 e g ∗ states of NiO 2 and the distorsion of NiO 2 charge density mainly due to Ni–O bond changes resulting from lattice parameter change and Jahn-Teller effect.
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