Guest metal-driven quantum anharmonic effects on stability and two-gap superconductivity in carbon-boron clathrates

TL;DR

This study reveals that guest metal-driven quantum anharmonic effects significantly influence the stability and two-gap superconductivity in carbon-boron clathrates, challenging previous assumptions about anharmonicity being limited to hydrogen-rich compounds.

Contribution

It demonstrates the crucial role of guest metal atoms in quantum anharmonic effects and superconductivity in XYB6C6 clathrates using advanced computational methods.

Findings

Quantum anharmonicity stabilizes certain boron-carbon clathrates.

RbPbB6C6 has a predicted Tc of 88 K, nearly twice that of SrB3C3.

RbPbB6C6 exhibits two-gap superconductivity due to electronic structure differences.

Abstract

Traditionally, strong quantum anharmonic effects have been considered a characteristic of hydrogen-rich compounds. Here we propose that these effects also play a decisive role in boron-carbon clathrates. The stability and superconducting transition temperature (Tc) of carbon-boron clathrates XYB6C6, whose metal atoms have an average oxidation state of +1.5, have long remained under debate. At this oxidation state, some combinations (e.g., RbSrB6C6) are dynamically stable, whereas others (e.g., RbPbB6C6) are not. Using the stochastic self-consistent harmonic approximation combined with machine learning, we find that the anharmonicity originates primarily from guest metal atoms. For comparison, we find that quantum fluctuations have negligible influence on SrB3C3, but remove the lattice instability of RbPbB6C6. The predicted Tc of RbPbB6C6 (88 K) is nearly twice that of SrB3C3. Moreover, RbPbB6C6 exhibits two-gap superconductivity due to the higher C/B ratio in the density of states at the Fermi level compared to SrB3C3, weakening the sp3 hybridization. These findings demonstrate that quantum anharmonicity crucially governs the stability and superconductivity of XYB6C6 clathrates.