Computational investigation of chalcogenide spinel conductors for all-solid-state Mg batteries

Julius Koettgen, Christopher J. Bartel, Gerbrand Ceder

Research output: Contribution to journalArticlepeer-review

29 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)1952-1955
Number of pages4
JournalChemical Communications
Volume56
Issue number13
DOIs
StatePublished - Feb 14 2020
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2020 The Royal Society of Chemistry.

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