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A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to the Solid Electrolyte Cubic Li(7)La(3)Zr(2)O(12)

[Image: see text] To date, experimental and theoretical works have been unable to uncover the ground-state configuration of the solid electrolyte cubic Li(7)La(3)Zr(2)O(12) (c-LLZO). Computational studies rely on an initial low-energy structure as a reference point. Here, we present a methodology fo...

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Detalles Bibliográficos
Autores principales:	Holland, Julian, Demeyere, Tom, Bhandari, Arihant, Hanke, Felix, Milman, Victor, Skylaris, Chris-Kriton
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2023
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10686666/ https://www.ncbi.nlm.nih.gov/pubmed/37939005 http://dx.doi.org/10.1021/acs.jpclett.3c02064

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