Electronic density distorsion of NiO2 due to intercalation by Li

• Published in: The Journal of physics and chemistry of solids Vol. 65; no. 2-3; pp. 241 - 243
• Main Authors: CHABAUD, S, BELLIN, Ch, MAURI, F, LOUPIAS, G, RABII, S, CROGUENNEC, L, POUILLERIE, C, DELMAS, C, BUSLAPS, Th
• Format: Conference Proceeding Journal Article
• Language: English
• Published: Oxford Elsevier 01.03.2004
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Other inorganic compounds; Physics; Nickel oxides; A. Oxides: D. Electronic structure; Theoretical study; Electron charge distribution; Lithium; Intercalation compounds; Experimental study; Bond lengths; Electronic structure; SCF method; Chemical bonds; C. Ab-initio calculations; Chemical composition; Ab initio calculations; Electron density
• ISSN: 0022-3697
• DOI: 10.1016/j.jpcs.2003.10.021

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. Authors 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. 20 refs.