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Feasible Route to High-Temperature Ambient-Pressure Hydride Superconductivity

Kapildeb Dolui1, Lewis J. Conway1,2, Christoph Heil3, Timothy A. Strobel4, Rohit P. Prasankumar5, and Chris J. Pickard1,2,*

  • 1Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB30FS, United Kingdom
  • 2Advanced Institute for Materials Research, Tohoku University, Sendai, 980-8577, Japan
  • 3Institute of Theoretical and Computational Physics, Graz University of Technology, NAWI Graz, 8010 Graz, Austria
  • 4Earth and Planets Laboratory, Carnegie Institution for Science, 5241 Broad Branch Road, Northwest, Washington, DC 20015, USA
  • 5Intellectual Ventures, Bellevue, Washington, USA

  • *cjp20@cam.ac.uk
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Phys. Rev. Lett. 132, 166001 – Published 15 April, 2024

DOI: https://doi.org/10.1103/PhysRevLett.132.166001

Abstract

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.

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Phys. Rev. Lett. 132, 166001– Published 15 April, 2024
  • Received 11 October 2023
  • Accepted 1 March 2024
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