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First principles study of Li diffusion in I-Li2NiO2 structure

Cited 55 time in Web of Science Cited 59 time in Scopus
Authors

Kang, Kisuk; Morgan, Dane; Ceder, Gerbrand

Issue Date
2009-01
Publisher
American Physical Society
Citation
Physical Review B, Vol.79 No.1, p. 014305
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 (similar to 2 eV).
ISSN
2469-9950
URI
https://hdl.handle.net/10371/165182
DOI
https://doi.org/10.1103/PhysRevB.79.014305
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