Open AccessAb initio study of the effects of Mg, Al dopingon the electronic structure of LiCoO2
Author(s) -
Xu Xiao-Guang,
Wei Yingjin,
Xing Meng,
Chunzhong Wang,
ZuFei Huang,
Gang Chen
Publication year - 2004
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.53.210
Subject(s) - ab initio , electronic structure , materials science , atomic physics , computational chemistry , physics , quantum mechanics , chemistry
In order to investigate the effect of Mg, Al doping on the electronic structure of LiCoO2, and to find the mechanism of high electronic conductivity in Mg-doped LiCoO2, we have carried out first-principles calculations based on density-functional theory (DFT) for LiCoO2, Li(Co, Al)O2 and Li(Co, Mg)O2 systems. Studies of band structures and densities of states show that hole states, which enhance the conductivity of semiconductor, appear in the valence bands of Mg-doped material, and the effect of charge disproportionation changes the distribution of Co-3d states in different energy levels. The ionicity of O2- increases with Mg and Al doping.