First principles study of Li diffusion in I-Li_{2}NiO_{2} structure
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Kang-2009-First principles stu.pdf
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Author(s)
Ceder, Gerbrand
Morgan, Dane
Kang, Kisuk
Date Issued
January 2009
Journal
Physical Review B
Publisher
American Physical Society
Citation
Kang, Kisuk , Dane Morgan, and Gerbrand Ceder. “First principles study of Li diffusion in I-Li_{2}NiO_{2} structure.” Physical Review B 79.1 (2009): 014305. © 2009 The American Physical Society.
Version
Final published version
Abstract
First principles computations have been used to study Li mobility in the orthorhombic Li2NiO2 structure with the Immm space group (I-Li2NiO2). Understanding Li mobility in I-Li2NiO2 structure other than the conventional layered structure helps extend our understanding of Li transport in different oxide structures. Our results indicate that I-Li2NiO2 is a reasonably good lithium ionic conductor with two-dimensional diffusion when the structure is maintained upon lithiation or delithaion. It is predicted that in the orthorhombic cell the activation barriers along the b axis and diagonal direction between a and b axes are fairly low, ensuring the facile lithium diffusion along those directions, while migration along the a axis is unlikely given the very high activation barrier (∼2 eV).
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
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DOI of Published Version
http://dx.doi.org/10.1103/PhysRevB.79.014305
