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

arXiv · 2610.12965

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 $\mathrm{C}_m\mathrm{B}_n$ structures ($m,n=1\text{--}4$), successive filters based on energetic stability, dynamical stability, electronic metallicity, topological band features, and thermal stability identify six stable candidates: $(\mathrm{C}_3\mathrm{B}_2)_8$, $(\mathrm{C}\mathrm{B}_2)_3$, $(\mathrm{C}\mathrm{B}_4)_6$, $(\mathrm{C}_3\mathrm{B}_2)_6$, $(\mathrm{C}_2\mathrm{B}_3)_6$, and $(\mathrm{C}\mathrm{B}_2)_6$. 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, $(\mathrm{C}_3\mathrm{B}_2)_8$ exhibits screw-symmetry-protected charge-three Weyl points and strong electron--phonon coupling, yielding a McMillan transition temperature of $31.1\,\mathrm{K}$ for the Coulomb pseudopotential parameter $μ^* = 0.10$. In addition, $(\mathrm{C}\mathrm{B}_2)_3$ 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.

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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. 2026-10-09. High-Throughput Discovery of Chiral Carbon-Boron Semimetals with Weyl Topology and Phonon-Mediated Superconductivity. https://arxiv.org/abs/2610.12965

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