We report a high-throughput ab-initio study of the thermodynamic and superconducting proper- ties of the recently synthesized XB3C3 clathrates. These compounds, in which boron and carbon form a sponge-like network of interconnected cages each enclosing a central X atom, are attractive candidates to achieve high-Tc conventional superconductivity at ambient pressure, due to the simultaneous presence of a stiff B-C covalent network and a tunable charge reservoir, provided by the guest atom. Ternary compounds like CaB3C3, SrB3C3 and BaB3C3 are predicted to exhibit Tc< 50 K at moderate or ambient pressures, which may further increase up to 77 K if the original compounds are hole-doped by replacing the divalent alkaline earth with a monovalent alkali metal to form ordered XYB6C6 alloys.
@article{arxiv.2110.05333,
title = {High-T$_c$ Superconductivity in doped boron-carbon clathrates},
author = {Simone Di Cataldo and Shadi Qulaghasi and Giovanni B. Bachelet and Lilia Boeri},
journal= {arXiv preprint arXiv:2110.05333},
year = {2022}
}