First principles study of Li diffusion in I-Li_{2}NiO_{2} structure

• Main Authors: Ceder, Gerbrand (Contributor), Morgan, Dane (Author), Kang, Kisuk (Author)
• Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering (Contributor)
• Format: Article
• Language: English
• Published: American Physical Society, 2010-02-17T14:38:08Z.
• Subjects: Article
• Online Access: Get fulltext

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).
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