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Computational Investigation of Chalcogenide Spinel Conductors for All-Solid-State Mg Batteries
preprintsubmitted on 06.12.2019, 17:46 and posted on 13.12.2019, 10:16 by Julius Koettgen, Christopher Bartel, Gerbrand Ceder
We report seven new MgLn2X4 (Ln = lanthanoid, X = S, Se) spinels that have low barriers for Mg migration (< 380 meV) and are stable or nearly stable (within 50 meV/atom of stability with respect to competing structures and compositions) as calculated with density functional theory. As the size of the Ln increases, Mg mobility is found to increase, but stability in the spinel structure is found to decrease.
Read the published paper
in Chemical Communications