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Start Over Author "Chen, Yong-Chang" Journal chinese physics letters
2 results on '"Chen, Yong-Chang"'

2. Structural, Electrical, and Lithium Ion Dynamics of Li2MnO3 from Density Functional Theory.

Author

Chen Yong-Chang, Huo Miao, Liu Yang, Chen Tong, Leng Cheng-Cai, Li Qiang, Sun Zhao-Lin, and Song Li-Juan

Subjects
*LITHIUM-ion batteries, *CRYSTAL structure, *ELECTRIC properties of metals, *MANGANESE oxides, *DENSITY functional theory, *ELECTRIC conductivity
Abstract

The layered Li2MnO3 is investigated by using the first-principles calculations within the GGA and GGA+U scheme, respectively. Within the GGA+U approach, the calculated intercalation voltage (ranges from 4.5 V to 4.9 V) is found to be in good agreement with experiments. From the analysis of electronic structure, the pure phase Li2MnO3 is insulating, which is indicative of poor electronic-conduction properties. However, further studies of lithium ion diffusion in bulk Li2MnO3 show that unlike the two-dimensional diffusion pathways in rock salt structure layered cathode materials, lithium can diffuse in a three-dimensional pathway in Li2MnO3, with moderate lithium migration energy barrier ranges from 0.57 to 0.63 eV. [ABSTRACT FROM AUTHOR]

Published
2015
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