Mechanisms driving robust high-temperature superconductivity in complex metal hydrides under moderate pressure
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arXiv
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866918042541228032 |
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| author | Zhao, Wendi Guo, Shumin Ma, Tiancheng Liu, Zhengtao Li, Chengda Duan, Defang Cui, Tian |
| author_facet | Zhao, Wendi Guo, Shumin Ma, Tiancheng Liu, Zhengtao Li, Chengda Duan, Defang Cui, Tian |
| contents | The discovery of near-room-temperature superconductivity in compressed hydrides has sparked intensive research efforts to identify superconducting hydrides stable at low or even ambient pressures. Herein, we demonstrate a new mechanism for achieving robust superconductivity in complex metal hydrides under moderate pressure, using Li3IrH9 as a paradigmatic example. This compound displays unique electronic structural characteristics where the broadening and overlap between antibonding electronic bands of [IrH8]2- and adjacent H- orbitals not only drive the intrinsic metallicity of the hydrogen sublattice, generating hydrogen-dominated electronic states at the Fermi level, but also soften hydrogen-related optical phonon modes, inducing strong electron-phonon coupling that remains robust even under high-pressures. First-principles calculations predict that Li3IrH9 maintains thermodynamic stability at 100 GPa while exhibiting a consistently high Tc exceeding 100 K across a broad pressure range (8-150 GPa). Through high-throughput computational screening, we have identified a new superconducting family based on this structural prototype, including Li3RhH9 (Tc = 124 K at 20 GPa) and Li3CoH9 (Tc = 80 K at 10 GPa). This work provides a new platform and original theoretical insights for the development of complex metal hydride superconductors that exhibit robust high-temperature superconductivity and promising practical applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_04336 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Mechanisms driving robust high-temperature superconductivity in complex metal hydrides under moderate pressure Zhao, Wendi Guo, Shumin Ma, Tiancheng Liu, Zhengtao Li, Chengda Duan, Defang Cui, Tian Superconductivity The discovery of near-room-temperature superconductivity in compressed hydrides has sparked intensive research efforts to identify superconducting hydrides stable at low or even ambient pressures. Herein, we demonstrate a new mechanism for achieving robust superconductivity in complex metal hydrides under moderate pressure, using Li3IrH9 as a paradigmatic example. This compound displays unique electronic structural characteristics where the broadening and overlap between antibonding electronic bands of [IrH8]2- and adjacent H- orbitals not only drive the intrinsic metallicity of the hydrogen sublattice, generating hydrogen-dominated electronic states at the Fermi level, but also soften hydrogen-related optical phonon modes, inducing strong electron-phonon coupling that remains robust even under high-pressures. First-principles calculations predict that Li3IrH9 maintains thermodynamic stability at 100 GPa while exhibiting a consistently high Tc exceeding 100 K across a broad pressure range (8-150 GPa). Through high-throughput computational screening, we have identified a new superconducting family based on this structural prototype, including Li3RhH9 (Tc = 124 K at 20 GPa) and Li3CoH9 (Tc = 80 K at 10 GPa). This work provides a new platform and original theoretical insights for the development of complex metal hydride superconductors that exhibit robust high-temperature superconductivity and promising practical applications. |
| title | Mechanisms driving robust high-temperature superconductivity in complex metal hydrides under moderate pressure |
| topic | Superconductivity |
| url | https://arxiv.org/abs/2503.04336 |