Computational study demonstrates coupled anion rotation and sodium migration in antiperovskites, highlighting pathways for solid electrolyte design.
at room temperature due to the strong coupling of cluster rotation and sodium migration. We highlight that not only the rotation dynamics but also its coupling with Na diffusion contribute to the high ionic conductivity, as confirmed by the proposed local difference frequency center to evaluate the coupling degree. Our work designs promising site-exchanging APs and offers insights into the coupling between anion rotation and cation migration, which can effectively guide the design of superionic conductors with cluster rotation dynamics.
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Guan et al. (2024) studied this question.
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