Electronic density distorsion of NiO2 due to intercalation by Li

被引：7

作者：

Chabaud, S

Bellin, C

Mauri, F

Loupias, G

Rabii, S

Croguennec, L

Pouillerie, C

Delmas, C

Buslaps, T

机构：

[1] Univ Penn, Dept Elect & Syst Engn, Philadelphia, PA 19104 USA

[2] Univ Paris 06, Lab Mineral Cristallog Paris, CNRS, URA 7590, F-75252 Paris 05, France

[3] Univ Paris 07, Lab Mineral Cristallog Paris, CNRS, URA 7590, F-75252 Paris 05, France

[4] Inst Chim Mat Condensee Bordeaux, F-33608 Pessac, France

[5] European Synchrotron Radiat Facil, F-38043 Grenoble, France

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2004年 / 65卷 / 2-3期

关键词：

oxides; electronic structure; ab-initio calculations;

D O I：

10.1016/j.jpcs.2003.10.021

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 e(g)* 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. (C) 2003 Elsevier Ltd. All rights reserved.

引用

页码：241 / 243

页数：3

共 21 条

[1] BAND THEORY AND MOTT INSULATORS - HUBBARD-U INSTEAD OF STONER-I [J].