Prediction of high-temperature ambient-pressure superconductivity in hexagonal boron-rich clathrates
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arXiv
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| Format: | Preprint |
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2025
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| author | Li, Bin Fan, Yuxiang Yin, Chuanhui Zhai, Junjie Zhu, Cong Cao, Zhisi Cheng, Jie Liu, Shengli |
| author_facet | Li, Bin Fan, Yuxiang Yin, Chuanhui Zhai, Junjie Zhu, Cong Cao, Zhisi Cheng, Jie Liu, Shengli |
| contents | 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 XB$_8$C, XB$_7$C$_2$, XB$_6$C$_3$, XB$_3$C$_6$, XB$_2$C$_7$, and XBC$_8$. 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 CaB$_8$C, SrB$_8$C, and BaB$_8$C possess superconducting transition temperatures ($T_c$) exceeding 50 K, with CaB$_8$C exhibiting the highest predicted $T_c$ 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_07042 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Prediction of high-temperature ambient-pressure superconductivity in hexagonal boron-rich clathrates Li, Bin Fan, Yuxiang Yin, Chuanhui Zhai, Junjie Zhu, Cong Cao, Zhisi Cheng, Jie Liu, Shengli Superconductivity 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 XB$_8$C, XB$_7$C$_2$, XB$_6$C$_3$, XB$_3$C$_6$, XB$_2$C$_7$, and XBC$_8$. 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 CaB$_8$C, SrB$_8$C, and BaB$_8$C possess superconducting transition temperatures ($T_c$) exceeding 50 K, with CaB$_8$C exhibiting the highest predicted $T_c$ 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. |
| title | Prediction of high-temperature ambient-pressure superconductivity in hexagonal boron-rich clathrates |
| topic | Superconductivity |
| url | https://arxiv.org/abs/2503.07042 |