A first-principles study on phase transition induced by charge ordering of Mn~(3+)/Mn~(4+) in spinel LiMn_2O_4

Nakayama M.; Nogami M.

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A first-principles study on phase transition induced by charge ordering of Mn~(3+)/Mn~(4+) in spinel LiMn_2O_4

机译：A first-principles study on phase transition induced by charge ordering of Mn~(3+)/Mn~(4+) in spinel LiMn_2O_4

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摘要

A first-order transition at 290 K in LiMn_2O_4 with a cubic spinel-type structure is known to degrade the electrochemical performance of the positive electrode of rechargeable lithium-ion batteries. Using first-principles density functional theory (DFT), we confirm that the phase transition is induced by charge-ordering of Mn~(3+)Mn~(4+) accompanied by orbital-ordering due to JahnTeller distortion, which is in agreement with the previous experimental results of Rodrguez-Carvajal et al. J. Rodrguez-Carvajal, G. Rousse, C. Masquelier, M. Hervieu, Phys. Rev. Lett. 81 (1998) 4660. The optimized structure of the low-temperature (LT) phase has orthorhombic symmetry with five distinct crystallographic sites for Mn. The spin integration at each Mn site shows that Mn~(3+) resides at three Mn sites and the remaining two sites are occupied by Mn~(4+) ions. Total energy calculations indicate that the LT phase is about 0.23 eV/ LiMn _2O_4 more stable than cubic LiMn_2O_4 (high-temperature phase). The electrochemical Li extraction reaction from the LT phase is also investigated using DFT calculations. The results indicate that the reaction is initially divided into two voltage regions. Electrostatic interactions in the LT phase are calculated using a point charge model, accounting for the features of the electronic configurations and electrochemical reactions.

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《Solid State Communications》 |2010年第30期|1329-1333|共5页
作者
Nakayama M.; Nogami M.;
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作者单位

Department of Materials Science and Engineering, Graduate School of Engineering, Nagoya Institute of Technology, Gokiso-machi, Showa-ku, Nagoya, Aichi 466-8555, Japan;

Department of Frontier Materials, Graduate School of Engineering, Nagoya Institute of Technology, Gokiso-machi, Showa-ku, Nagoya, Aichi 466-8555, Japan;

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正文语种英语
中图分类固体物理学;
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C. Crystal structure and symmetry; Electronic states (localized); Orderdisorder effects;

A first-principles study on phase transition induced by charge ordering of Mn~(3+)/Mn~(4+) in spinel LiMn_2O_4

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