Superconductivity in Ca<sub>3</sub>H<sub>2</sub> electride at moderate pressure

Chen, Ziqiang; Xie, Teng; Liu, Peng-Fei; Xiong, Rui; Cui, Zhou; Xu, Zihao; Wen, Cuilian; Wang, Bao-Tian; Sa, Baisheng

doi:10.1039/d3tc01089a

J. Mater. Chem. C

2023

DOI: 10.1039/d3tc01089a

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Superconductivity in Ca₃H₂ electride at moderate pressure

Ziqiang Chen,

Teng Xie,

Peng-Fei Liu

et al.

Abstract: The discovery of superconductivity electrides in hydrides has fueled enthusiasm due to their inherent physical characteristics generated from localized anionic electrons. In this work, using density functional theory (DFT), we...

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Computational design of electride superconductors at high pressures

Zhang,

An,

Yang

2025

Computational Materials Today

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Computational design of electride superconductors at high pressures

Zhang,

An,

Yang

2025

Computational Materials Today

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Superconducting Electride Li₉S with a Transition Temperature above the McMillan Limit

Wu,

Li,

Zhang

et al. 2024

Inorg. Chem.

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An electride, characterized by unique interstitial anionic electrons (IAEs), offers promising avenues for modulating its superconductivity. The pressure-dependent coupling between IAEs and orbital electrons significantly affects the superconducting transition temperature (T c ). However, existing research has predominantly concentrated on pressures within 300 GPa. To advance the understanding, we propose investigating the Li−S system under ultrahigh pressure to unveil novel electride superconductors. Five stable Li-rich electrides with diverse IAE topologies, including one Li 7 S, three Li 9 S, and one Li 12 S phases, are identified through structural search calculations. Among the Li 9 S phases, in the C2/c phase (600 GPa), the IAEs are connected to the S atomic extra-nuclear electrons with the unconventional d orbital attribute due to the extreme pressure, while two lowpressure R-3 (25 GPa) and C2/m (400 GPa) phases have interconnected IAEs. Due to its unique IAE attributes, C2/c Li 9 S exhibits the highest T c of 53.29 K at 600 GPa. Its superconductivity results from the coupling of the S d, Li p electrons, and IAEs with the low-frequency phonons associated with the attraction between IAEs and the Li−S framework. Our work enhances insights into IAEs within electrides and their role in facilitating superconductivity.

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Realization of kagome lattice and superconductivity in topological electrides

Wei,

Liu,

et al. 2024

Phys. Rev. B

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Superconductivity in Ca₃H₂ electride at moderate pressure

Abstract: The discovery of superconductivity electrides in hydrides has fueled enthusiasm due to their inherent physical characteristics generated from localized anionic electrons. In this work, using density functional theory (DFT), we...

Cited by 3 publications

References 55 publications

Computational design of electride superconductors at high pressures

Computational design of electride superconductors at high pressures

Superconducting Electride Li₉S with a Transition Temperature above the McMillan Limit

Realization of kagome lattice and superconductivity in topological electrides

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Superconductivity in Ca3H2 electride at moderate pressure

Abstract: The discovery of superconductivity electrides in hydrides has fueled enthusiasm due to their inherent physical characteristics generated from localized anionic electrons. In this work, using density functional theory (DFT), we...

Cited by 3 publications

References 55 publications

Computational design of electride superconductors at high pressures

Computational design of electride superconductors at high pressures

Superconducting Electride Li9S with a Transition Temperature above the McMillan Limit

Realization of kagome lattice and superconductivity in topological electrides

Contact Info

Product

Resources

About

Superconductivity in Ca₃H₂ electride at moderate pressure

Superconducting Electride Li₉S with a Transition Temperature above the McMillan Limit