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High-Throughput Discovery of Chiral Carbon-Boron Semimetals with Weyl Topology and Phonon-Mediated Superconductivity

  • Lizhou Yang
  • Wenneng Zhao
  • Ye Yang
  • Weiwei Chen
  • YongKeat Chan
  • Chen-Hao Lv
  • Qing-Bo Liu
  • Yujia Xiang
  • Xinming Qin
  • Zedong Li. Weiyi Wang
  • Jinlong Yang
  • Wei Hu
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Abstract

Chiral crystals provide a natural platform for unconventional topological fermions, while light-element carbon--boron frameworks are promising for phonon-mediated superconductivity owing to strong covalent bonding and high phonon frequencies. Here, we combine Wyckoff-position-based structure generation with high-throughput first-principles calculations to search for C--B crystals in selected hexagonal chiral space groups. Starting from 972 generated CmBn structures (m,n=1−−4), successive filters based on energetic stability, dynamical stability, electronic metallicity, topological band features, and thermal stability identify six stable candidates: (C3B2)8, (CB2)3, (CB4)6, (C3B2)6, (C2B3)6, and (CB2)6. These materials host diverse topological semimetal states near the Fermi level, including charge-one, charge-two, and charge-three Weyl points, nodal rings, and nodal-surface states. Notably, (C3B2)8 exhibits screw-symmetry-protected charge-three Weyl points and strong electron--phonon coupling, yielding a McMillan transition temperature of 31.1 K for the Coulomb pseudopotential parameter μ* = 0.10. In addition, (CB2)3 hosts multiple charge-one Weyl points and pronounced anisotropic multiband superconductivity revealed by fully anisotropic Eliashberg calculations. These results extend the materials scope of topological semimetals with phonon-mediated superconductivity to chemically designed chiral light-element structures.

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Cite

BibTeXRIS
BibTeX
@misc{yang2026highthroughput,
  title = {{High-Throughput Discovery of Chiral Carbon-Boron Semimetals with Weyl Topology and Phonon-Mediated Superconductivity}},
  author = {Lizhou Yang and Wenneng Zhao and Ye Yang and Weiwei Chen and YongKeat Chan and Chen-Hao Lv and Qing-Bo Liu and Yujia Xiang and Xinming Qin and Zedong Li. Weiyi Wang and Jinlong Yang and Wei Hu},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.12965},
  eprint = {2610.12965},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.12965},
}
RIS
TY  - UNPB
TI  - High-Throughput Discovery of Chiral Carbon-Boron Semimetals with Weyl Topology and Phonon-Mediated Superconductivity
AU  - Lizhou Yang
AU  - Wenneng Zhao
AU  - Ye Yang
AU  - Weiwei Chen
AU  - YongKeat Chan
AU  - Chen-Hao Lv
AU  - Qing-Bo Liu
AU  - Yujia Xiang
AU  - Xinming Qin
AU  - Zedong Li. Weiyi Wang
AU  - Jinlong Yang
AU  - Wei Hu
PY  - 2026
DA  - 2026/10/09
PB  - arXiv
DO  - 10.48550/arxiv.2610.12965
UR  - https://arxiv.org/abs/2610.12965
AB  - Chiral crystals provide a natural platform for unconventional topological fermions, while light-element carbon--boron frameworks are promising for phonon-mediated superconductivity owing to strong covalent bonding and high phonon frequencies. Here, we combine Wyckoff-position-based structure generation with high-throughput first-principles calculations to search for C--B crystals in selected hexagonal chiral space groups. Starting from 972 generated C_mB_n structures (m,n=1−−4), successive filters based on energetic stability, dynamical stability, electronic metallicity, topological band features, and thermal stability identify six stable candidates: (C_3B_2)_8, (CB_2)_3, (CB_4)_6, (C_3B_2)_6, (C_2B_3)_6, and (CB_2)_6. These materials host diverse topological semimetal states near the Fermi level, including charge-one, charge-two, and charge-three Weyl points, nodal rings, and nodal-surface states. Notably, (C_3B_2)_8 exhibits screw-symmetry-protected charge-three Weyl points and strong electron--phonon coupling, yielding a McMillan transition temperature of 31.1 K for the Coulomb pseudopotential parameter μ^* = 0.10. In addition, (CB_2)_3 hosts multiple charge-one Weyl points and pronounced anisotropic multiband superconductivity revealed by fully anisotropic Eliashberg calculations. These results extend the materials scope of topological semimetals with phonon-mediated superconductivity to chemically designed chiral light-element structures.
ER  -