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dc.contributor.authorCeder, Gerbrand
dc.contributor.authorMorgan, Dane
dc.contributor.authorKang, Kisuk
dc.date.accessioned2010-02-17T14:38:08Z
dc.date.available2010-02-17T14:38:08Z
dc.date.issued2009-01
dc.date.submitted2008-11
dc.identifier.issn1098-0121
dc.identifier.issn1550-235X
dc.identifier.urihttp://hdl.handle.net/1721.1/51764
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 (∼2 eV).en
dc.description.sponsorshipKorea Science and Engineering Foundationen
dc.description.sponsorshipLawrence Berkeley National Laboratoryen
dc.description.sponsorshipNational Science Foundation MRSEC Programen
dc.description.sponsorshipDepartment of Energy, Office of Freedom CAR and Vehicle Technologiesen
dc.language.isoen_US
dc.publisherAmerican Physical Societyen
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.79.014305en
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.en
dc.sourceAPSen
dc.titleFirst principles study of Li diffusion in I-Li_{2}NiO_{2} structureen
dc.typeArticleen
dc.identifier.citationKang, 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.en
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.contributor.approverCeder, Gerbrand
dc.contributor.mitauthorCeder, Gerbrand
dc.relation.journalPhysical Review Ben
dc.eprint.versionFinal published versionen
dc.type.urihttp://purl.org/eprint/type/JournalArticleen
eprint.statushttp://purl.org/eprint/status/PeerRevieweden
eprint.grantNumber6517748en
eprint.grantNumberDMR 02-13282en
eprint.grantNumberR01-2008-000- 10913-0en
eprint.grantNumberDE-AC03-76SF00098en
dspace.orderedauthorsKang, Kisuk; Morgan, Dane; Ceder, Gerbranden
mit.licensePUBLISHER_POLICYen
mit.metadata.statusComplete


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