First principles prediction unveils high-Tc superconductivity in YSc2H24 cage structures under pressure†

Abstract

The quest for room-temperature superconductivity has been a long-standing aspiration in the field of materials science, driving extensive research efforts. In this work, we present a novel hydride, YSc₂H₂₄, which is stable at high pressure, identified through crystal structure prediction methods. The discovered material is crystalline in a hexagonal unit cell with space group P6/mmm and has a fastinating structure consisting of two distinct cages: Sc@H₂₄ and Y@H₃₀. By conducting an extensive numerical investigation of lattice dynamics, electron–phonon coupling, and solving the isotropic Eliashberg equation, we have revealed a significant value of λ = 3.27 as the underlying factor responsible for the remarkably high critical temperature (T_c) of 302–330 K in YSc₂H₂₄ at a pressure of 310 GPa. As pressure increases, the T_c remains above the ambient temperature. Our work has the potential to enhance the existing understanding of high-temperature superconductors, with implications for practical applications. The unique network of these cage-like structures holds great promise for advancing our understanding of high-temperature superconductors, potentially leading to innovative applications.