First Principles Prediction Unveils High-T$_c$ Superconductivity in YSc$_2$H$_{24}$ Cage Structures

Truong-Tho Pham; Viet-Ha Chu; Duc-Long Nguyen

doi:10.1039/D4TC03145H

paper

First Principles Prediction Unveils High-T $_{c}$ Superconductivity in YSc $_{2}$ H $_{24}$ Cage Structures

arXiv:2311.08070 · doi:10.1039/D4TC03145H

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, YSc $_{2}$ H $_{24}$ , 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 $P 6/ mmm$ and has a fastinating structure consisting of two distinct cages: Sc@H $_{24}$ and Y@H $_{30}$ . 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 YSc $_{2}$ H $_{24}$ 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.

First Principles Prediction Unveils High-Tc​ Superconductivity in YSc2​H24​ Cage Structures

Abstract

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First Principles Prediction Unveils High-T $_{c}$ Superconductivity in YSc $_{2}$ H $_{24}$ Cage Structures