High‐Pressure Stability and Superconductivity of Clathrate Thorium Hydrides

The realization of room‐temperature superconductivity is one of the grand challenges in condensed matter physics. In article number 2300451, Shichang Yao and co‐workers shed light on understanding the high‐pressure stability and superconductivity in H‐rich clathrate thorium hydrides, which will be useful for searching for a new class of high‐Tc superconducting metal hydrides. Using first‐principles density‐functional theory calculations, ThH9 and ThH18 are predicted to exhibit Tc of 151 and 296 K at 130 and 400 GPa, respectively. The different bonding characteristics of ThH9 and ThH18 determine their stability at very different pressures, whereas the twice larger difference of H‐derived density of states at the Fermi level between the two thorium hydrides leads to a significant Tc difference.