Phonon DOS-Based Machine Learning Model for Designing High-Performance Solid Electrolytes in Li-Ion Batteries

Figure 3

(a–c) PhDOS of the Li₃PO₄ (), as obtained from the Phonon Database at Kyoto University [53], calculated in the present work based on DFT, and experimentally measured using the wide-angular range chopper spectrometer (ARCS), as reported by Muy et al. [31]. (d, e) PhDOS of LiAgF₆ (), as obtained from Phonon Database at Kyoto University [53] and as calculated in the present work based on DFT. (f) A comparison of the total phonon band centers determined for Li₃PO₄ and LiAgF₆ from their corresponding PhDOS presented in (a)–(e).

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