Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH6 octahedra

Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH6 octahedra

Jan. 28, 2024 | Feng Zheng, Zhen Zhang, Shunqing Wu, Qiubao Lin, Renhai Wang, Yimei Fang, Cai-Zhuang Wang, Vladimir Antropov, Yang Sun, and Kai-Ming Ho
This study investigates the superconductivity of cubic ternary hydrides with MH₆ octahedra at ambient pressure. Using high-throughput screening, the researchers identified 26 compounds with dynamic stability and strong electron-phonon coupling. Among these, four compounds—Mg₂RhH₆, Mg₂IrH₆, Al₂MnH₆, and Li₂CuH₆—exhibit superconducting properties with Tc above 50 K at ambient pressure. These compounds have a cubic structure with an MH₆ octahedron motif, which is key to their superconducting behavior. The study highlights the potential of these materials for experimental synthesis due to their low energy above convex hull (Ed < 80 meV/atom). The superconducting properties of these compounds were analyzed using electron-phonon coupling (EPC) calculations, which showed that they possess a sharp van Hove singularity at the Fermi level, contributing to their high Tc. The results suggest that the MH₆ octahedron structural motif is a promising framework for discovering conventional superconductors at ambient pressure. This work provides a new strategy for exploring superconductivity in ternary hydrides by considering unique structural motifs. The findings indicate that several cubic ternary hydrides with MH₆ octahedra could be promising candidates for high-temperature superconductivity at ambient pressure.This study investigates the superconductivity of cubic ternary hydrides with MH₆ octahedra at ambient pressure. Using high-throughput screening, the researchers identified 26 compounds with dynamic stability and strong electron-phonon coupling. Among these, four compounds—Mg₂RhH₆, Mg₂IrH₆, Al₂MnH₆, and Li₂CuH₆—exhibit superconducting properties with Tc above 50 K at ambient pressure. These compounds have a cubic structure with an MH₆ octahedron motif, which is key to their superconducting behavior. The study highlights the potential of these materials for experimental synthesis due to their low energy above convex hull (Ed < 80 meV/atom). The superconducting properties of these compounds were analyzed using electron-phonon coupling (EPC) calculations, which showed that they possess a sharp van Hove singularity at the Fermi level, contributing to their high Tc. The results suggest that the MH₆ octahedron structural motif is a promising framework for discovering conventional superconductors at ambient pressure. This work provides a new strategy for exploring superconductivity in ternary hydrides by considering unique structural motifs. The findings indicate that several cubic ternary hydrides with MH₆ octahedra could be promising candidates for high-temperature superconductivity at ambient pressure.
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