Ternary superconducting hydrides stabilized via Th and Ce elements at mild pressures

Abstract

The discovery of covalent H₃S and clathrate structure LaH₁₀ with excellent superconducting critical temperatures at high pressures has facilitated a multitude of research on compressed hydrides. However, their superconducting pressures are too high (generally above 150 GPa), thereby hindering their application. In addition, making room-temperature superconductivity close to ambient pressure in hydrogen-based superconductors is challenging. In this work, we calculated the chemically “pre-compressed” Be-H by heavy metals Th and Ce to stabilize the superconducting phase near ambient pressure. An unprecedented ThBeH₈ (CeBeH₈) with a “fluorite-type” structure was predicted to be thermodynamically stable above 69 GPa (76 GPa), yielding a T_c of 113 K (28 K) decompressed to 7 GPa (13 GPa) by solving the anisotropic Migdal–Eliashberg equations. Be-H vibrations play a vital role in electron–phonon coupling and structural stability of these ternary hydrides. Our results will guide further experiments toward synthesizing ternary hydride superconductors at mild pressures.