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Highly efficient evaluation of diffusion networks in Li ionic conductors using a 3D-corrugation descriptor

A highly efficient computational approach for the screening of Li ion conducting materials is presented and its performance is demonstrated for olivine-type oxides and thiophosphates. The approach is based on a topological analysis of the electrostatic (Coulomb) potential obtained from a single dens...

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Detalhes bibliográficos
Publicado no:Sci Rep
Main Authors: France-Lanord, Arthur, Asahi, Ryoji, Leblanc, Benoît, Lee, Joohwi, Wimmer, Erich
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group UK 2019
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6805878/
https://ncbi.nlm.nih.gov/pubmed/31641167
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-019-51585-z
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