Journal
PHYSICS LETTERS A
Volume 373, Issue 31, Pages 2796-2799Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2009.05.071
Keywords
Jahn-Teller small polaron; Migration energy barrier; Lithium ion battery; LiMn2O4 cathode
Categories
Funding
- NSFC [10604023, 50802089]
- Science Foundation of Department of Education of Jiangxi province [[2007] 121]
- Qianjiang Talent Project [2007R10028]
- Natural Science Foundation [Y407188]
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Migration of small polarons in lambda-MnO2, Li0.5Mn2O4 and LiMn2O4 is studied via first principles calculations. Migration energy barriers of single small polaron migrations in lambda-MnO2, Li0.5Mn2O4 and LiMn2O4 are 0.22 eV, 0.45 eV and 0.35 eV, respectively. The energy level changes of Mn-3d states along the polaron migration path are analyzed in detail. Results indicate that the activation energy barrier of polaron migration is strongly associated with the energy level shift of Mn-3dz(2) orbital, which is dependent on the short range structural arrangement of Mn3+/Mn4+ in the crystal. The electrical conduction properties of LixMn2O4 at room temperature are then discussed. (C) 2009 Elsevier B.V. All rights reserved.
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