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First principles study of Li diffusion in I-Li2NiO2 structure

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dc.contributor.authorKang, Kisuk-
dc.contributor.authorMorgan, Dane-
dc.contributor.authorCeder, Gerbrand-
dc.date.accessioned2020-04-25T08:25:11Z-
dc.date.available2020-04-25T08:25:11Z-
dc.date.issued2009-01-
dc.identifier.citationPhysical Review B, Vol.79 No.1, p. 014305-
dc.identifier.issn2469-9950-
dc.identifier.other92962-
dc.identifier.urihttp://hdl.handle.net/10371/165182-
dc.description.abstractFirst 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).-
dc.subjectab initio calculations-
dc.subjectcrystal orientation-
dc.subjectinhomogeneous media-
dc.subjectionic conductivity-
dc.subjectlithium compounds-
dc.subjectself-diffusion-
dc.titleFirst principles study of Li diffusion in I-Li2NiO2 structure-
dc.typeArticle-
dc.contributor.AlternativeAuthor강기석-
dc.identifier.doi10.1103/PhysRevB.79.014305-
dc.citation.journaltitlePhysical Review B-
dc.identifier.scopusid2-s2.0-60949098682-
dc.citation.number1-
dc.citation.startpage014305-
dc.citation.volume79-
dc.identifier.urlhttps://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.014305-
dc.identifier.rimsid92962-
dc.identifier.sci000262977900048-
dc.description.isOpenAccessN-
dc.contributor.affiliatedAuthorKang, Kisuk-
Appears in Collections:
College of Engineering/Engineering Practice School (공과대학/대학원)Dept. of Material Science and Engineering (재료공학부) Journal Papers (저널논문_재료공학부)
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