High-throughput discovery of high-temperature conventional superconductors

Abstract

Here, the search for superconducting hydrides is supercharged by a high-performance screening process, leveraging Gaspari-Gyorffy theory to avoid expensive phonon calculations. Combined with stability and metallicity screening, this allows the investigation of hundreds of thousands of candidates from across the periodic table, found via crystal structure prediction. From the best candidates, full electron-phonon calculations reveal many promising materials, including superconductivity at In this work, the search for superconducting hydrides is supercharged by a high-performance screening process, leverageing Gaspari-Gyorffy theory to avoid expensive phonon calculations. Combined with stability and metallicity screening, this allows the investigation of hundreds of thousands of candidates from across the periodic table, found via crystal structure prediction. From the best candidates, full electron-phonon calculations reveal many promising materials, including superconductivity at ~260 K in NaH${}_{6}$ at 100 GPa, and ~380 K (106 \ifmmode^\circ\else\textdegree\fi{}C) in MgH${}_{12}$ at 500 GPa.