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Predicted Superconductivity in the Electride Li5C

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    C: Physical Properties of Materials and Interfaces

    Predicted Superconductivity in the Electride Li5C
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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2021, 125, 16, 8899–8906
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    https://doi.org/10.1021/acs.jpcc.1c02329
    Published April 20, 2021
    Copyright © 2021 American Chemical Society
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    Abstract

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    Superconductivity under pressure is a very important research path for finding new superconductors, and electrides have been shown to present superconductivity under pressure. In the present work, using density functional theory (DFT) in association with the particle swarm search method (PSO), we discovered a remarkable electride superconductor Li5C with P6/mmm symmetry. This newly predicted material has stability in the range from 50 to 210 GPa, confirmed by phonon analysis and ab initio molecular dynamics. This electride has a two-dimensional (2D) hexagonal anionic electron topology, creating connected electronic channels in the interstitial sites of the crystal. We also show that Li5C has a significant conventional electron–phonon coupling with superconducting critical temperatures (Tc) estimated up to 48.3 K at 210 GPa, which is the highest Tc value already reported for lithium–carbon compounds and one of the highest known transition temperatures predicted for electrides. Even at moderate pressure (50 GPa), this material shows a relatively high Tc value (14.2 K).

    Copyright © 2021 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpcc.1c02329.

    • Figures related to methodology; details of dynamics stability, electronic structure, and electron–phonon coupling (PDF)

    • Video presents a molecular dynamics simulation at 203.5 GPa at 300 K (perspective 1) (MPG)

    • Video presents a molecular dynamics simulation at 203.5 GPa at 300 K (perspective 2) (MPG)

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    Cited By

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    This article is cited by 17 publications.

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    The Journal of Physical Chemistry C

    Cite this: J. Phys. Chem. C 2021, 125, 16, 8899–8906
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jpcc.1c02329
    Published April 20, 2021
    Copyright © 2021 American Chemical Society
    Request reuse permissions

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