intercalated multinary hydrides
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intercalated_multinary_hydrides.zip includes DFT-validated and fully relaxed structures of multinary hydride superconductors. The study demonstrates that atomic intercalation can induce phonon softening and enhance electron-phonon coupling, leading to significantly higher superconducting transition temperatures. For example, K₂GaCuH₆ and K₂LiCuH₆ exhibit predicted Tc values of 68 K and 53 K at ambient pressure, respectively—much higher than that of K₂CuH₆ (~18 K). This confirms that atomic intercalation is an effective strategy for discovering high-temperature multinary hydride superconductors.
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Zenodo创建时间：
2025-10-30
