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Influences of Li Intercalation on the Electronic Structures of O2p and V3d Orbitals in α-V2O5
Zhi-yang Li,Xiu-zhu Lin,Qi-hui Wu*
Author NameAffiliationE-mail
Zhi-yang Li Department of Engineering, Xiamen Huaxia College, Xiamen 361005, China  
Xiu-zhu Lin Department of Physics, Xiamen University, Xiamen 361005, China  
Qi-hui Wu* Department of Physics, Xiamen University, Xiamen 361005, China qihui?wu@xmu.edu.cn 
Abstract:
The influence of Li intercalation on the electronic structures of oxygen and vanadium ions in α-V2O5 was investigated using first-principles calculations based on the density functional theory with local density approximation. Two different intercalation sites for Li in the V2O5 lattices were considered. The calculation results demonstrate that intercalated Li ions at different sites show different effects on the electronic structures of O2p and V3d orbitals. But in both cases Li intercalation will weaken the V=O1 bonding and cause the split-off in V3d valence band to narrow or even disappear and simultaneously broaden the O2p conduction band. Further, the average electron transfer number from per intercalated Li2s to V3d orbitals is determined to total be about 0.52.
Key words:  V2O5, Li intercalation, Electronic structure
FundProject:
Influences of Li Intercalation on the Electronic Structures of O2p and V3d Orbitals in α-V2O5
李志阳,林秀珠,吴启辉*
摘要:
运用第一性原理计算了锂嵌入对α-V2O5中O2p和V3d轨道电子结构的影响. 计算结果表明,不同的锂嵌入位置对O2p和V3d轨道的电子结构有着不同的影响. 但锂的嵌入会减弱了V2O5中V=O1键,同时导致V3d导带的劈裂变窄或消失和O2p价带变宽. 最后计算出从每个Li2s轨道到V3d轨道的电子传递数为0.52.
关键词:  V2O5,锂嵌入,电子结构
DOI:10.1088/1674-0068/22/03/241-245
分类号: