Atomic insights into the material properties of double-perovskite-type hydride LiNaMg<sub>2</sub>H<sub>6</sub> for H<sub>2</sub> storage applications.
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ABSTRACT: Perovskite-type compounds exhibit multi-functional properties that make them suitable for luminescence, photocatalysis, photovoltaics and H2 storage applications. Here, we provide atomic insights into the material properties of the double-perovskite-type hydride LiNaMg2H6 for H2 storage applications. Electronic structure calculations show that the cubic LiNaMg2H6 is an insulator with a direct band gap of 2.8 eV at the Γ point, consist with electron localization function and Born effective charge analyses. Based on geometric factors, elastic constants and self-consistent phonon calculations, we find that LiNaMg2H6 is dynamically and mechanically stable in the cubic phase at elevated temperatures, satisfy
SUBMITTER: Jo SI
PROVIDER: S-EPMC12529092 | biostudies-literature | 2025 Oct
REPOSITORIES: biostudies-literature
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