In this work, using density functional theory we study electronic and atomic structure as well as redistribution of ions at the interface between cubic-Li7La3Zr2O12 (LLZO) (001) and LiCoO2 (LCO) (10-14). It is found that a large lattice-mismatch-induced compressive strain of ~12% at the interface leads to disordering of LLZO (001). However, even a large tensile strain of ~13.5% does not influence ordering of LCO (10-14). Li ions tend to move from the surface of LCO and bulk LLZO to occupy the interstitial sites at the topmost layers of the LLZO slab. Li ion transfer from LCO to LLZO accompanies with electron transfer from the former to the latter and the formation of gap states.
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The authors gratefully acknowledge support from the “Bundesministerium für Bildung und Forschung” (BMBF), and the computing time granted on Zentraleinrichtung für Datenverarbeitung (ZEDAT) at the Freie Universität Berlin. The authors also acknowledge the North-German Supercomputing Alliance (HLRN) for providing high-performance computing resources that have contributed to the research results reported in this paper.
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Jand, S.P., Kaghazchi, P. Theoretical study of cubic-Li7La3Zr2O12(001)/LiCoO2(10-14) interface. MRS Communications 8, 591–596 (2018). https://doi.org/10.1557/mrc.2018.33