A shift of the Li ion hopping mechanism with temperature in solid-state lithium lanthanum titanate (LLTO) electrolytes was discovered using metadynamics simulations. The low-temperature potential-energy barriers were calculated for pristine, nitrogen-doped, vacancy-containing LLTO, revealing nitrogen dopants in the La-poor layer and oxygen vacancies as the key factors for enhanced ionic conductivity.
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| http://dx.doi.org/10.1039/d4cc02120g | DOI Listing |
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