Prediction of high- Tc conventional superconductivity in the ternary lithium borohydride system

Christian Kokail*, Wolfgang Von Der Linden, Lilia Boeri

*Corresponding author for this work

Research output: Contribution to journalArticle

Abstract

We investigate the superconducting ternary lithium borohydride phase diagram at pressures of 0 and 200 GPa using methods for evolutionary crystal structure prediction and linear-response calculations for the electron-phonon coupling. Our calculations show that the ground state phase at ambient pressure, LiBH4, stays in the Pnma space group and remains a wide band-gap insulator at all pressures investigated. Other phases along the 1:1:x Li:B:H line are also insulating. However, a full search of the ternary phase diagram at 200 GPa revealed a metallic Li2BH6 phase, which is thermodynamically stable down to 100 GPa. This superhydride phase, crystallizing in a Fm3m space group, is characterized by sixfold hydrogen-coordinated boron atoms occupying the fcc sites of the unit cell. Due to strong hydrogen-boron bonding this phase displays a critical temperature of ∼100 K between 100 and 200 GPa. Our investigations confirm that ternary compounds used in hydrogen-storage applications should exhibit high-Tc conventional superconductivity in diamond anvil cell experiments, and suggest a viable route to optimize the superconducting behavior of high-pressure hydrides, exploiting metallic covalent bonds.

Original languageEnglish
Article number074803
JournalPhysical Review Materials
Volume1
Issue number7
DOIs
Publication statusPublished - 2017

ASJC Scopus subject areas

  • Materials Science(all)
  • Physics and Astronomy (miscellaneous)

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