Same-group element replacement enhances superconductivity in clathrate-like YH4

Abstract

H3S, LaH10, and hydrogen-based compounds have garnered significant interest due to their high-temperature superconducting properties. However, the requirement for extremely high pressures limits their practical applications. In this study, YH4 is adopted as a base material, with partial substitution of yttrium (Y) by scandium (Sc), lanthanum (La), and zirconium (Zr). Pure YH4, stable at 120 GPa, exhibits a critical temperature (Tc) of 84–95 K. Substituting half of the Y atoms increases Tc to 124.43 K for (Y,Sc)H4 at 100 GPa but reduces it to 101.24 K for (Y,La)H4 at 120 GPa. In contrast, (Y,Zr)H4 at 200 GPa shows a further suppressed Tc of 69.55 K. The remarkable superconductivity in (Y,Sc)H4 might be related to its unique phonon dispersion without an optical-acoustic gap, compressed Y–H bonds, and significant electron delocalization under pressure, collectively boosting electron–phonon interactions. Furthermore, the lowest optical phonons play a crucial role in the superconductivity of these materials. This work suggests that substituting Y with same-group metal elements is an effective strategy to enhance Tc in hydride superconductors.