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Ab initio study of the low-temperature phases of lithium imide

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dc.contributor.author Mueller, Timothy K.
dc.contributor.author Ceder, Gerbrand
dc.date.accessioned 2011-05-26T17:33:32Z
dc.date.available 2011-05-26T17:33:32Z
dc.date.issued 2010-11
dc.date.submitted 2010-10
dc.identifier.issn 1098-0121
dc.identifier.issn 1550-235X
dc.identifier.uri http://hdl.handle.net/1721.1/63127
dc.description.abstract We present a low-temperature structural model for lithium imide (Li[subscript 2]NH) that is consistent with experimental studies. Using the cluster expansion formalism and density-functional theory, we have identified a low-energy crystal structure for lithium imide with 96 atoms per unit cell. This low-energy structure is consistent with experimental diffraction patterns, and we propose that the symmetry of the structure may be increased at finite temperature due to thermal fluctuations. In addition, our results suggest that lithium motion is relatively facile between octahedral and tetrahedral sites, which may help explain how lithium diffuses through this material. en_US
dc.description.sponsorship United States. Dept. of Energy (DE-FG02-05ER46253) en_US
dc.language.iso en_US
dc.publisher American Physical Society en_US
dc.relation.isversionof http://dx.doi.org/10.1103/PhysRevB.82.174307 en_US
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_US
dc.source APS en_US
dc.title Ab initio study of the low-temperature phases of lithium imide en_US
dc.type Article en_US
dc.identifier.citation Mueller, Tim, and Gerbrand Ceder. “Ab Initio Study of the Low-temperature Phases of Lithium Imide.” Physical Review B 82.17 (2010) : 174307. © 2010 The American Physical Society en_US
dc.contributor.department Massachusetts Institute of Technology. Department of Materials Science and Engineering en_US
dc.contributor.approver Ceder, Gerbrand
dc.contributor.mitauthor Mueller, Timothy K.
dc.contributor.mitauthor Ceder, Gerbrand
dc.relation.journal Physical Review B en_US
dc.identifier.mitlicense PUBLISHER_POLICY en_US
dc.eprint.version Final published version en_US
dc.type.uri http://purl.org/eprint/type/JournalArticle en_US
eprint.status http://purl.org/eprint/status/PeerReviewed en_US
dspace.orderedauthors Mueller, Tim; Ceder, Gerbrand en


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