First principles study on electronic structure of LixNi0.5Mn0.5O2 cathode material for lithium ion batteries

LUO Chuiyi; LI Zhifeng; PENG Wanwan; ZHONG Shengwen; GUO Jinkang; LAI Jianghong; LV Qingwen

doi:10.13264/j.cnki.ysjskx.2016.04.008

Volume 7 Issue 4

Aug. 2016

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Nonferrous Metals Science and Engineering > 2016 > 7(4): 45-49. > DOI: 10.13264/j.cnki.ysjskx.2016.04.008

LUO Chuiyi, LI Zhifeng, PENG Wanwan, ZHONG Shengwen, GUO Jinkang, LAI Jianghong, LV Qingwen. First principles study on electronic structure of Li_xNi_0.5Mn_0.5O₂ cathode material for lithium ion batteries[J]. Nonferrous Metals Science and Engineering, 2016, 7(4): 45-49. DOI: 10.13264/j.cnki.ysjskx.2016.04.008

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First principles study on electronic structure of Li_xNi_0.5Mn_0.5O₂ cathode material for lithium ion batteries

LUO Chuiyi^{1, 2},
LI Zhifeng^{1, 2},
PENG Wanwan^{1, 2},
ZHONG Shengwen^{1, 2, ,},
GUO Jinkang^{1, 2},
LAI Jianghong^{1, 2},
LV Qingwen^{1, 2}

1.
School of Material Science and Engineering, Ganzhou 341000, China
2.
Jiangxi Key Laboratory of Power Battery and Material, Jiangxi University of Science and Technology, Ganzhou 341000, China

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Received Date: November 27, 2015
Published Date: August 30, 2016

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Abstract

Abstract

The geometries of Li_xNi_0.5Mn_0.5O₂ was optimized by density functional theory (DFT) plane-wave ultrasoft-pseudopotential method, and then the corresponding electronic structure and average intercalation-Li voltage were calculated. The results indicate that when x=1, the d orbital electron of Ni, Mn and part of O2p near the fermi surface are electronic contributors; O2p and Ni(Mn) 3d orbials form strong covalent bonds. The bond length of Ni-O is similar to that of Mn-O, which inhibits the distorting of M-O octahedron. LiNi_0.5Mn_0.5O₂ is not only a good electric conductor but also owns stable structure. Li exists in layer material mainly in the state of Li⁺, which is conducive to deintercalation and diffusion. The electrical conductivity gradually becomes poor with the deintercalation of Li-ion and the increase of band gap.
- LiNi_0.5Mn_0.5O₂,
- the average intercalation-Li voltage,
- density of states,
- electronic structure,
- band structure

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References

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First principles study on electronic structure of Li_xNi_0.5Mn_0.5O₂ cathode material for lithium ion batteries

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First principles study on electronic structure of Li_xNi_0.5Mn_0.5O₂ cathode material for lithium ion batteries