Prediction of high-temperature ambient-pressure superconductivity in hexagonal boron-rich clathrates
Abstract
Inspired by recent predictions of superconductivity in B-C framework clathrates, we employ density functional theory to explore potential superconductors among hexagonal hydride-substituted compounds with compositions XB8C, XB7C2, XB6C3, XB3C6, XB2C7, and XBC8. Our high-throughput calculations on 96 compounds reveal several dynamically stable candidates exhibiting superconductivity at ambient pressure. Analysis of electronic structures and electron-phonon coupling demonstrates that CaB8C, SrB8C, and BaB8C possess superconducting transition temperatures (Tc) exceeding 50 K, with CaB8C exhibiting the highest predicted Tc of 77.1 K among all stable compounds studied. These findings expand the family of B-C clathrate superconductors and provide valuable insights for experimental efforts aimed at discovering novel superconducting materials.
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