Prediction of phonon-mediated high temperature superconductivity in stoichiometric Li${}_2$B${}_3$C

Abstract

The discovery of superconductivity in Magnesium Diborate (MgB${}_2$) has stimulated great interest in the search of new superconductors with similar lattice structures. Unlike cuprate or iron-based superconductors, MgB${}_2$ is indisputably a phonon-mediated high temperature superconductor. The emergence of high temperature superconductivity in this material results from the strong coupling between the boron $\sigma$-bonding electrons around the Fermi level and the bond-stretching optical phonon modes. Here we show, based on the first-principles calculations, that Li${}_2$B${}_3$C is such a good candidate of superconductor whose superconducting transition temperature (T${}_c$) might be even higher than MgB${}_2$. Li${}_2$B${}_3$C consists of alternating graphene-like boron-carbon layers and boron-boron layers with intercalated lithium atoms between them. Similar to MgB${}_2$, Li${}_2$B${}_3$C is inherently metallic and possesses two $\sigma$- and two $\pi$-electron bands around the Fermi energy. The superconducting pairs are glued predominately by the strong interaction between boron $\sigma$-bonding electrons and various optical phonon modes.

6 pages and 3 figures

References in corpus (2)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Anisotropic Migdal-Eliashberg theory using Wannier functions

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