• Letter

LaBH8: Towards high-Tc low-pressure superconductivity in ternary superhydrides

Simone Di Cataldo, Christoph Heil, Wolfgang von der Linden, and Lilia Boeri
Phys. Rev. B 104, L020511 – Published 29 July 2021
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Abstract

In the last five years a large number of new high-temperature superconductors have been predicted and experimentally discovered among hydrogen-rich crystals, at pressures, which are way too high to meet any practical application. In this paper, we report the computational prediction of a hydride superconductor, LaBH8, with a Tc of 126 K at a pressure of 50 GPa, thermodynamically stable above 100 GPa, and dynamically stable down to 40 GPa, an unprecedentedly low pressure for high-Tc hydrides. LaBH8 can be seen as a ternary sodalite-like hydride, in which a metallic hydrogen sublattice is stabilized by the chemical pressure exerted by the La-B scaffolding, which achieves a more efficient packing of atoms than in binary sodalite hydrides thanks to the combination of elements with very different sizes. The proposed aufbau principle may be exploited to design high-Tc hydrides that survive at even lower pressure, through a careful choice of the elements.

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  • Received 22 February 2021
  • Revised 17 May 2021
  • Accepted 15 July 2021

DOI:https://doi.org/10.1103/PhysRevB.104.L020511

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Simone Di Cataldo1,2,*, Christoph Heil1, Wolfgang von der Linden1, and Lilia Boeri2,†

  • 1Institute of Theoretical and Computational Physics, Graz University of Technology, NAWI Graz, 8010 Graz, Austria
  • 2Dipartimento di Fisica, Sapienza Università di Roma, 00185 Roma, Italy

  • *simone.dicataldo@uniroma1.it
  • lilia.boeri@uniroma1.it

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Issue

Vol. 104, Iss. 2 — 1 July 2021

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