dc.contributor.author | Ceder, Gerbrand | |
dc.contributor.author | Morgan, Dane | |
dc.contributor.author | Kang, Kisuk | |
dc.date.accessioned | 2010-02-17T14:38:08Z | |
dc.date.available | 2010-02-17T14:38:08Z | |
dc.date.issued | 2009-01 | |
dc.date.submitted | 2008-11 | |
dc.identifier.issn | 1098-0121 | |
dc.identifier.issn | 1550-235X | |
dc.identifier.uri | http://hdl.handle.net/1721.1/51764 | |
dc.description.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). | en |
dc.description.sponsorship | Korea Science and Engineering Foundation | en |
dc.description.sponsorship | Lawrence Berkeley National Laboratory | en |
dc.description.sponsorship | National Science Foundation MRSEC Program | en |
dc.description.sponsorship | Department of Energy, Office of Freedom CAR and Vehicle Technologies | en |
dc.language.iso | en_US | |
dc.publisher | American Physical Society | en |
dc.relation.isversionof | http://dx.doi.org/10.1103/PhysRevB.79.014305 | en |
dc.rights | Article 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.source | APS | en |
dc.title | First principles study of Li diffusion in I-Li_{2}NiO_{2} structure | en |
dc.type | Article | en |
dc.identifier.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. | en |
dc.contributor.department | Massachusetts Institute of Technology. Department of Materials Science and Engineering | en_US |
dc.contributor.approver | Ceder, Gerbrand | |
dc.contributor.mitauthor | Ceder, Gerbrand | |
dc.relation.journal | Physical Review B | en |
dc.eprint.version | Final published version | en |
dc.type.uri | http://purl.org/eprint/type/JournalArticle | en |
eprint.status | http://purl.org/eprint/status/PeerReviewed | en |
eprint.grantNumber | 6517748 | en |
eprint.grantNumber | DMR 02-13282 | en |
eprint.grantNumber | R01-2008-000- 10913-0 | en |
eprint.grantNumber | DE-AC03-76SF00098 | en |
dspace.orderedauthors | Kang, Kisuk; Morgan, Dane; Ceder, Gerbrand | en |
mit.license | PUBLISHER_POLICY | en |
mit.metadata.status | Complete | |