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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.
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Keywords:
- LiCoO2 /
- electronic structure /
- first-principles /
- conductivity
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物理学报. 2004, 53(1): 210-213.
doi: 10.7498/aps.53.210.
Mg, Al掺杂对LiCoO2体系电子结构影响的第一原理研究
- 收稿日期: 2003-05-29
- 修回日期: 2003-06-18
- 刊出日期: 2004-01-15
English Abstract
Ab initio study of the effects of Mg, Al dopingon the electronic structure of LiCoO2
- Received Date:
29 May 2003
- Accepted Date:
18 June 2003
- Published Online:
15 January 2004
Abstract: 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.
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Keywords:
- LiCoO2 /
- electronic structure /
- first-principles /
- conductivity
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