2026/08/03 by Jian-Feng Zhang, Ze-Feng Gao, Xiao-Qi Han +6
Physics and Astronomy · #cond-mat.supr-con
12 pages, 5 figures, 2 tables
arxiv created 2026/08/03 · arxiv updated 2026/08/04
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 Tc > 10 K after DFPT verification. These candidates reveal two distinct routes to relatively high-Tc superconductivity: a metallized covalent σ-bond route that is more favorable for achieving high-Tc superconductors, and a Fermi-level density-of-states accumulation route that can enhance Tc but usually to a more limited extent.