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Ionic Transport in Doped Solid Electrolytes by Means of DFT Modeling and ML Approaches: A Case Study of Ti-Doped KFeO2
Roman A. Eremin, Pavel N. Zolotarev, Andrey A. Golov, Nadezhda A. Nekrasova and Tilmann Leisegang The Journal of Physical Chemistry C 123(49) 29533 (2019) https://doi.org/10.1021/acs.jpcc.9b07535
A combined DFT/topological analysis approach for modeling disordered solid electrolytes