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Abstract | Cited by

A shift of the Li+ ion hopping mechanism with temperature in solid-state lithium lanthanum titanate (LLTO) electrolytes was discovered using ab initio 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.

Graphical abstract: Temperature-dependent Li-ion transport in lithium lanthanum titanate electrolytes

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