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

Julius Koettgen; Christopher J. Bartel; Gerbrand Ceder

doi:10.1039/c9cc09510a

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

Julius Koettgen
, Christopher J. Bartel
, Gerbrand Ceder

Research output: Contribution to journal › Article › peer-review

41 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 language	English (US)
Pages (from-to)	1952-1955
Number of pages	4
Journal	Chemical Communications
Volume	56
Issue number	13
DOIs	https://doi.org/10.1039/c9cc09510a
State	Published - Feb 14 2020
Externally published	Yes

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© 2020 The Royal Society of Chemistry.

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10.1039/c9cc09510a

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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.",

author = "Julius Koettgen and Bartel, \{Christopher J.\} and Gerbrand Ceder",

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AU - Bartel, Christopher J.

AU - Ceder, Gerbrand

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Y1 - 2020/2/14

N2 - 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.

AB - 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.

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M3 - Article

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JO - Chemical Communications

JF - Chemical Communications

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ER -

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

Abstract

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