Superconductivity near 70 K in boron-carbon clathrates MB$_2$C$_8$ (M = Na, K, Rb, Cs) at ambient pressure

TL;DR

This study predicts high-temperature superconductivity near 70 K at ambient pressure in boron-carbon clathrates MB$_2$C$_8$ (M = Na, K, Rb, Cs) using first-principles calculations, highlighting the potential of these materials as new superconductors.

Contribution

First-principles calculations reveal the potential for ambient-pressure high-temperature superconductivity in cubic MB$_2$C$_8$ boron-carbon clathrates, especially CsB$_2$C$_8$, expanding the family of superconducting materials.

Findings

CsB$_2$C$_8$ has a predicted $T_c$ of 68.76 K.

NaB$_2$C$_8$ is thermodynamically unstable at all pressures.

K, Rb, and Cs compounds are stable below 50 GPa.

Abstract

Inspired by the first boron-carbon (B-C) clathrate SrB$_3$C$_3$ and the ternary borohydride KB$_2$H$_8$ [Miao et al., Phys. Rev. B 104 L100504 (2021)], we have performed first-principles density functional theory calculations of the electronic and phonon band structures for B-C compounds MB$_2$C$_8$ (M = Na, K, Rb, Cs). Our calculations reveal that these materials are dynamically stable and can potentially exhibit superconductivity at ambient pressure. However, only the K, Rb, and Cs compounds exhibit thermodynamic stability below 50 GPa, while NaB$_2$C$_8$ remains thermodynamically unstable at all pressures considered. Based on the Allen and Dynes modified McMillan equation, we predict the superconducting transition temperature $T_c$ of these compounds to be over 65 K at ambient pressure, with $T_c$ decreasing under higher pressures. Remarkably, we find CsB$_2$C$_8$ possesses the highest predicted $T_c$ of 68.76 K. Our findings demonstrate the possibility of high temperature superconductivity in cubic MB$_2$C$_8$ at ambient pressure, expanding the B-C clathrate superconductor family. These results provide valuable insights to guide the identification of new atmospheric pressure superconductors.