第一原理计算过渡金属掺杂尖晶石型LiMn <sub>2</sub>O<sub>4</sub>的电子结构

宁连才; 吴金平; 周成刚; 姚淑娟; 程寒松

Volume 31 Issue 3

May 2006

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Article Navigation > Earth Science > 2006 > 31(3): 317-320

NING Lian-cai, WU Jin-ping, ZHOU Cheng-gang, YAO Shu-juan, CHENG Han-song, 2006. First Principles Calculation of Electronic Structure of Spinel Manganese Oxide Doping with Transition Metal. Earth Science, 31(3): 317-320.

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First Principles Calculation of Electronic Structure of Spinel Manganese Oxide Doping with Transition Metal

NING Lian-cai^{1, 2
,},
WU Jin-ping^{1, 2},
ZHOU Cheng-gang^{1, 2},
YAO Shu-juan^{1, 2},
CHENG Han-song^{1, 2}

1.
Faculty of Material Science and Chemical Engineering, China University of Geosciences, Wuhan 430074, China
2.
Institute of Theoretical Chemistry and Computational Materials Science, China University of Geosciences, Wuhan 430074, China

Publish Date: 2006-05-25

Abstract

Abstract

Although there has been intensive research on improving the discharge voltage plateau of lithium manganese oxide doped by transition metals, there is a lack of corresponding studies on the improvement mechanism. In this paper, we investigate the electronic structure of spinel manganese oxide doping with transition metal M (M=Ti, Cr, Fe, Co, Ni, Cu, Zn) by first principles calculation based on the density functional theory. The calculated density of states indicates that a new O-2p band induced by the M-3d band appears at the exact position of the M-3d band itself. The compensating electrons are removed from the O-2p levels neighboring the Fermi level when the Li ion is removed. The position of the M-3d band shifts gradually to the low energy direction as M varies from Ti to Zn in the transition metal row of the periodic table, and the position of the new O-2p band also shifts downward following the M-3d band. The withdrawal of lithium electrons from this low O-2p band will result in high cell voltage.
- spinel manganese oxide,
- electronic structure,
- first principles,
- doping

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References(13)

References

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