Light-Element Superconductors Under Pressure

Advances in ab-initio crystal structure prediction algorithms, methods for calculating electron-phonon interactions, and machine learning have opened the door towards the rational discovery of conventional superconductors with superior behavior. Herein, we report theoretical studies of various light-element based superconductors that are discovered using the XtalOpt evolutionary algorithm for crystal structure prediction, or via high-throughput calculations on prototype structures known to be conducive towards superconductivity. Binary and ternary hydride based superconductors are discussed, including those with NHn, Li2CaHn and YCaHn stoichiometries, focusing on their potential stabilization at low pressures, effects of configurational entropy on their stability, and anharmonic effects on their superconducting properties.