Prediction of High-Tc conventional Superconductivity in the Ternary Lithium Borohydride System

Abstract

We investigate the superconducting ternary lithium borohydride phase diagram at pressures of 0 and 200GPa 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, LiBH${}_4$, 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 200GPa revealed a metallic Li${}_2$BH${}_6$ phase, which is thermodynamically stable down to 100GPa. This {\em superhydride} phase, crystallizing in a $Fm\bar{3}m$ space group, is characterized by six-fold 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 $\sim$ 100K between 100 and 200GPa. Our investigations confirm that ternary compounds used in hydrogen-storage applications are a suitable choice for observing high-$T_{\text{c}}$ conventional superconductivity in diamond anvil cell experiments, and suggest a viable route to optimize the critical temperature of high-pressure hydrides.

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• The road to room-temperature conventional superconductivity
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