A New Superfast Method for Combinatorial Search of High-Temperature Hydride Superconductors under Extreme Pressures

Due to the low atomic mass and high electron-phonon coupling strength of hydrogen, hydride compounds under extreme pressures are most promising in the search for high-Tc superconductors. First-principles based computational search has become extremely important not only predicting new materials but also guiding high-pressure experimental
measurements. However, the calculation of electron-phonon coupling and the corresponding Tc for a given system is usually computationally very expensive, limiting the application of computational search to a few numbers of candidate systems.
In this work, we have developed a super-efficient and fast method for searching high-Tc hydride superconductors.
We introduce new "metrics" that are strongly correlated to strong electron-phonon coupling and Tc but it is much faster to calculate them. Using our new method, we have searched more than 50,000 binary hydride superconductors and predicted many new high-Tc systems, one of which may even break the current record. Our work will not only greatly accelerate the
discovery of new hydride superconductors but also give a detailed understanding of important factors that yield superconductivity near room temperature at high pressures.