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Computational investigation of chalcogenide spinel conductors for all-solid-state Mg batteries
Julius Koettgen1, Christopher J Bartel, Gerbrand Ceder
1Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA. gceder@berkeley.edu.
Chemical Communications (Cambridge, England)
|January 22, 2020
Abstract:
Seven MgLn2X4 (Ln = lanthanoid, X = S, Se) spinels are calculated with density functional theory to have low barriers for Mg migration (<380 meV) and are stable or nearly stable (within 50 meV per atom of stability with respect to competing structures and compositions). As the size of the Ln increases, Mg mobility is found to increase, but stability in the spinel structure is found to decrease.
