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 Fm¯3m 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 ∼100K 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.
Prediction of high-Tc conventional superconductivity in the ternary lithium borohydride system / Kokail, Christian; von der Linden, Wolfgang; Boeri, Lilia. - In: PHYSICAL REVIEW MATERIALS. - ISSN 2475-9953. - ELETTRONICO. - 1:7(2017). [10.1103/PhysRevMaterials.1.074803]
Prediction of high-Tc conventional superconductivity in the ternary lithium borohydride system
Boeri, Lilia
Membro del Collaboration Group
2017
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 Fm¯3m 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 ∼100K 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.File | Dimensione | Formato | |
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