Afficher la notice abrégée

Comparative studies on the phase stability, electronic structure, and topology of the charge density in the Li3XO4 (X = P, As, V) lithium orthosalt polymorphs

hal.structure.identifierLaboratoire réactivité et chimie des solides - UMR CNRS 7314 UPJV [LRCS]
dc.contributor.authorFRAYRET, Christine
hal.structure.identifierLaboratoire réactivité et chimie des solides - UMR CNRS 7314 UPJV [LRCS]
dc.contributor.authorMASQUELIER, Christian
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorVILLESUZANNE, Antoine
hal.structure.identifierLaboratoire réactivité et chimie des solides - UMR CNRS 7314 UPJV [LRCS]
dc.contributor.authorMORCRETTE, Mathieu
hal.structure.identifierLaboratoire réactivité et chimie des solides - UMR CNRS 7314 UPJV [LRCS]
dc.contributor.authorTARASCON, Jean‐marie
dc.date.issued2009
dc.identifier.issn0897-4756
dc.description.abstractEnDensity functional theory (DFT) calculations within the generalized gradient approximation (GGA) were performed to study phase transitions in lithium orthosalts Li3XO4 (X = P, As, V). The equilibrium crystal structure parameters and the total energies of the Li3XO4 polymorphs were calculated for the β- and γ-phases. The relative lattice stabilities of the two polymorphs were examined in the light of various peculiarities at atomic scale. The β-polymorph was systematically found to be the most stable one, agreeing well with experimental results. Using an all electron full potential method, we have investigated densities of states and the topology of charge density through the Bader’s quantum theory of “atoms in molecules” (AIM) along with electrostatic energy density maps in order to evaluate factors governing the stability of each polymorph. Higher stability of the β-polymorph or differences in energy between β- and γ-phases according to the nature of X along with the experimental temperatures of phase transitions can be connected to several microscopic features, including differences in constraint within XO4 tetrahedron or chemical bonding characteristics. This new approach can be applied to other phase stability studies, including the family of Li2MSiO4, which is of great interest for cathode materials in lithium batteries.
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.title.enComparative studies on the phase stability, electronic structure, and topology of the charge density in the Li3XO4 (X = P, As, V) lithium orthosalt polymorphs
dc.typeArticle de revue
dc.identifier.doi10.1021/cm803429s
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
dc.subject.halChimie/Matériaux
bordeaux.journalChemistry of Materials
bordeaux.page1861-1874
bordeaux.volume21
bordeaux.issue9
bordeaux.peerReviewedoui
hal.identifierhal-00383269
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00383269v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Chemistry%20of%20Materials&rft.date=2009&rft.volume=21&rft.issue=9&rft.spage=1861-1874&rft.epage=1861-1874&rft.eissn=0897-4756&rft.issn=0897-4756&rft.au=FRAYRET,%20Christine&MASQUELIER,%20Christian&VILLESUZANNE,%20Antoine&MORCRETTE,%20Mathieu&TARASCON,%20Jean%E2%80%90marie&rft.genre=article


Fichier(s) constituant ce document

FichiersTailleFormatVue

Il n'y a pas de fichiers associés à ce document.

Ce document figure dans la(les) collection(s) suivante(s)

Afficher la notice abrégée