Theoretical Design of Light-Element Superconductors

Eva Zurek

Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY 14260-3000

ezurek@buffalo.edu

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.  Ternary hydride based superconductors are discussed, focusing on their potential stabilization at low pressures, effects of configurational entropy on their stability, and anharmonic effects on their superconducting properties. Moreover, we show how a chemical pressure analysis can be useful in designing ternary or quaternary clathrate superhydride superconductors. Finally, we consider carbon-containing superconducting materials stable at ambient conditions, some which are predicted to be superhard.