Ab initio study of the effects of Mg, Al doping on the electronic structure of LiCoO2

作者：Xu XG^*; Wei YJ; Meng X; Wang CZ; Huang ZF; Chen G

来源：Acta Physica Sinica, 2004, 53(1): 210-213.

• LiCoO2
• electronic structure
• first-principles
• conductivity

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)O-2 and Li(Co, Mg) O-2 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.

• 出版日期2004-1
• 单位吉林大学