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  • Letter

Metal borohydrides as ambient-pressure high-Tc superconductors

Simone Di Cataldo1,2,* and Lilia Boeri1,3,†

  • 1Dipartimento di Fisica, Sapienza Università di Roma, 00185 Rome, Italy
  • 2Institute of Theoretical and Computational Physics, Graz University of Technology, NAWI Graz, 8010 Graz, Austria
  • 3Centro Ricerche Enrico Fermi, Via Panisperna 89 A, 00184 Rome, Italy

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

Phys. Rev. B 107, L060501 – Published 2 February, 2023

DOI: https://doi.org/10.1103/PhysRevB.107.L060501

Abstract

The extreme pressures required to stabilize the recently discovered superhydrides represent a major obstacle to their practical application. In this Letter, we propose and substantiate a route to attain high-temperature superconductivity in hydrides at ambient pressure, by doping commercial metal borohydrides. Using first-principles calculations based on density functional theory and Migdal-Eliashberg theory, we demonstrate that in Ca(BH4)2 a moderate hole doping of 0.03 holes per formula unit, obtained through a partial replacement of Ca with monovalent K, is sufficient to achieve Tc's as high as 110 K. The high Tc arises because of the strong electron-phonon coupling between the B-H σ molecular orbitals and bond-stretching phonons. Using a random sampling of large supercells to estimate the local effects of doping, we show that the required doping can be achieved without significant disruption of the electronic structure and at moderate energetic cost. Given the wide commercial availability of metal borohydrides, the ideas presented here can find prompt experimental confirmation. If successful, the synthesis of high-Tc doped borohydrides will represent a formidable advancement towards the technological exploitation of conventional superconductors.

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