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Effects of sublattice symmetry and frustration on ionic transport in garnet solid electrolytes

: Kozinsky, B.; Akhade, S.A.; Hirel, P.; Hashibon, A.; Elsässer, C.; Mehta, P.; Logeat, A.; Eisele, U.

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Physical review letters 116 (2016), No.5, Art. 055901, 5 pp.
ISSN: 0031-9007
ISSN: 1079-7114
Bundesministerium für Bildung und Forschung BMBF
Journal Article, Electronic Publication
Fraunhofer IWM ()
lithium solid electrolyte; lithium garnet; density functional theory (DFT); molecular dynamics (MD); activation energy; Li7La3Zr2O12

We use rigorous group-theoretic techniques and molecular dynamics to investigate the connection between structural symmetry and ionic conductivity in the garnet family of solid Li-ion electrolytes. We identify new ordered phases and order-disorder phase transitions that are relevant for conductivity optimization. Ionic transport in this materials family is controlled by the frustration of the Li sublattice caused by incommensurability with the host structure at noninteger Li concentrations, while ordered phases explain regions of sharply lower conductivity. Disorder is therefore predicted to be optimal for ionic transport in this and other conductor families with strong Li interaction.