TY - JOUR
T1 - Feasible Route to High-Temperature Ambient-Pressure Hydride Superconductivity
AU - Dolui, Kapildeb
AU - Conway, Lewis J.
AU - Heil, Christoph
AU - Strobel, Timothy A.
AU - Prasankumar, Rohit P.
AU - Pickard, Chris J.
N1 - Publisher Copyright:
© 2024 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the "https://creativecommons.org/licenses/by/4.0/"Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.
PY - 2024/4/19
Y1 - 2024/4/19
N2 - A key challenge in materials discovery is to find high-temperature superconductors. Hydrogen and hydride materials have long been considered promising materials displaying conventional phonon-mediated superconductivity. However, the high pressures required to stabilize these materials have restricted their application. Here, we present results from high-throughput computation, considering a wide range of high-symmetry ternary hydrides from across the periodic table at ambient pressure. This large composition space is then reduced by considering thermodynamic, dynamic, and magnetic stability before direct estimations of the superconducting critical temperature. This approach has revealed a metastable ambient-pressure hydride superconductor, Mg2IrH6, with a predicted critical temperature of 160 K, comparable to the highest temperature superconducting cuprates. We propose a synthesis route via a structurally related insulator, Mg2IrH7, which is thermodynamically stable above 15 GPa, and discuss the potential challenges in doing so.
AB - A key challenge in materials discovery is to find high-temperature superconductors. Hydrogen and hydride materials have long been considered promising materials displaying conventional phonon-mediated superconductivity. However, the high pressures required to stabilize these materials have restricted their application. Here, we present results from high-throughput computation, considering a wide range of high-symmetry ternary hydrides from across the periodic table at ambient pressure. This large composition space is then reduced by considering thermodynamic, dynamic, and magnetic stability before direct estimations of the superconducting critical temperature. This approach has revealed a metastable ambient-pressure hydride superconductor, Mg2IrH6, with a predicted critical temperature of 160 K, comparable to the highest temperature superconducting cuprates. We propose a synthesis route via a structurally related insulator, Mg2IrH7, which is thermodynamically stable above 15 GPa, and discuss the potential challenges in doing so.
UR - http://www.scopus.com/inward/record.url?scp=85190524140&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.132.166001
DO - 10.1103/PhysRevLett.132.166001
M3 - Article
SN - 0031-9007
VL - 132
JO - Physical Review Letters
JF - Physical Review Letters
IS - 16
M1 - 166001
ER -