Effects of anharmonic phonons on superconductivity in the -intercalated boron-carbon clathrate
Phys. Rev. B 112, 214507 – Published 8 December, 2025
DOI: https://doi.org/10.1103/2k69-12gq
Abstract
Achieving structural stability and high critical temperature in hydrides under ambient conditions remains a major challenge. A feasible design strategy integrates the advantages of two material classes: (i) B-C–based clathrate superconductors, which exhibit excellent structural stability at ambient or relatively low pressures, and (ii) hydrogen-based unit, which possesses the potential for high . Guided by this strategy, we theoretically predict a hypothetical compound by embedding hydrogenated units into a B-C clathrate framework. Using the stochastic self-consistent harmonic approximation combined with machine-learning-accelerated structural sampling, we assess the impact of anharmonicity on its superconducting properties. Anharmonic effects harden the dominant phonon modes 13–15, reducing the electron-phonon coupling constant from 1.43 to 1.22 and lowering from 102 to 91 K. Furthermore, hole doping realized by vacancy engineering, which yields , is demonstrated to be ineffective in enhancing under anharmonic conditions. Our results highlight the synergistic role between hydrogen units and B-C frameworks in enhancing superconductivity, and underscore the importance of anharmonicity in the design of such superconductors.