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<p>Predicting high-temperature superconductivity in hydrogen-rich dense metallic states under pressure remains a significant challenge. The discovery of new phases of metal hydrides is vital for advancing this area of research. In our study, we present the superconducting phases of ThCeH<sub>18</sub> using a search strategy based on potential energy surfaces and evolutionary algorithms under pressure. Consequently, ThCeH<sub>18</sub> is thermodynamically stable in a crystalline hexagonal unit cell with the space group <InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_99738_Article_IEq3.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="45" /> </InlineMediaObject> <EquationSource Format="TEX">\(P\bar{6}m2\)</EquationSource> </InlineEquation>, similar to CeLaH<sub>18</sub> and LaThH<sub>18</sub>. The critical importance of hydrogen atoms is demonstrated, showcasing their significant influence on the evolution of <i>T</i><sub>c</sub>. Isotropic superconductivity in ThCeH<sub>18</sub>, driven by electron-phonon interactions and analyzed using the stochastic self-consistent harmonic approximation (SSCHA) to account for anharmonicity, reveals a strong anharmonic correction and strong electron-phonon coupling, resulting in high-temperature superconductivity with a <i>T</i><sub>c</sub> of approximately 136 K at 50 GPa.This approach provides a promising direction for identifying new classes of superconducting materials and offers valuable insights into enhancing superconductivity through structural prediction.</p>

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Phonon-mediated high-temperature superconductivity in clathrate superhydride ThCeH18 under pressure

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年7月1日

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  • Prutthipong Tsuppayakorn-aek,
  • Wei Luo,
  • Thiti Bovornratanaraks

摘要

Predicting high-temperature superconductivity in hydrogen-rich dense metallic states under pressure remains a significant challenge. The discovery of new phases of metal hydrides is vital for advancing this area of research. In our study, we present the superconducting phases of ThCeH18 using a search strategy based on potential energy surfaces and evolutionary algorithms under pressure. Consequently, ThCeH18 is thermodynamically stable in a crystalline hexagonal unit cell with the space group \(P\bar{6}m2\) , similar to CeLaH18 and LaThH18. The critical importance of hydrogen atoms is demonstrated, showcasing their significant influence on the evolution of Tc. Isotropic superconductivity in ThCeH18, driven by electron-phonon interactions and analyzed using the stochastic self-consistent harmonic approximation (SSCHA) to account for anharmonicity, reveals a strong anharmonic correction and strong electron-phonon coupling, resulting in high-temperature superconductivity with a Tc of approximately 136 K at 50 GPa.This approach provides a promising direction for identifying new classes of superconducting materials and offers valuable insights into enhancing superconductivity through structural prediction.