AI 中文总结
该研究开发低成本框架从静态轨道哈密顿量筛选声子介导超导体，应用于超3.6万种化合物识别出34种$T_c>10$K的候选材料，揭示两种高$T_c$超导路径。
AI 中文摘要
超导体的第一性原理搜索因电子-声子耦合（EPC）计算成本过高而受到严重限制。本文开发了一种低成本、物理意义明确的框架，可直接从基于静态轨道的哈密顿量中识别强EPC材料，无需进行显式声子微扰计算。对代表性超导体采用密度泛函微扰理论（DFPT）验证表明，该框架能以显著更低的计算成本半定量捕捉EPC尺度。将其应用于MattKeyBond数据库中超过36000种化合物，经DFPT验证后，识别出34种动态稳定的超导体候选材料，其计算得到的临界温度$T_c$大于10K。这些候选材料展现出两种实现较高$T_c$超导电性的不同路径：更有利于获得高$T_c$超导体的金属化共价σ键路径，以及可提升$T_c$但通常提升幅度更有限的费米能级态密度积累路径。
英文摘要
The first-principles search for superconductors is severely limited by the high cost of electron-phonon coupling (EPC) calculations. Here we develop a low-cost, physically transparent framework that identifies strong-EPC materials directly from static orbital-based Hamiltonians without explicit phonon perturbation calculations. Verification using density functional perturbation theory (DFPT) for representative superconductors shows that the framework captures semi-quantitatively the EPC scale at substantially lower computational cost. Applied to more than 36,000 compounds in the MattKeyBond database, it identifies 34 dynamically stable superconducting candidates with calculated $T_c > 10$ K after DFPT verification. These candidates reveal two distinct routes to relatively high-$T_c$ superconductivity: a metallized covalent $σ$-bond route that is more favorable for achieving high-$T_c$ superconductors, and a Fermi-level density-of-states accumulation route that can enhance $T_c$ but usually to a more limited extent.
Comments12 pages, 5 figures, 2 tables
