High-throughput search and discovery of near-room temperature superconductors under extreme pressures

Since the discovery of superconductivity in solid mercury, countless scientists have been searching for a material whose Tc exceeds room temperature. Despite intense research, only very recently observations of superconductivity at 200K in pressed H₃S and 250-260 K in LaH₁₀ at pressures near 200 GPa gave some hope that superconductivity at room temperature may be possible soon. However, the experimental study of these materials under extreme pressures is challenging, and the equilibrium structure of materials at these pressures is usually very different than those under ambient conditions. Hence, as a result, first-principles-based computational searches have become extremely important in predicting new materials and guiding high-pressure experimental measurements.

We have developed a super-efficient, fast, high-throughput method for searching high-T_c hydride superconductors. We introduce new "metrics" strongly correlated to electron-phonon solid coupling and Tc, but it is much quicker to calculate them. We have searched more than 100,000 binary hydride and metal-borates superconductors using our new method and discovered many new high-Tc systems. Our work will not only significantly accelerate the discovery of new high-Tc conventional superconductors but also give a detailed understanding of important factors that yield superconductivity near room temperature at extreme pressures.