High-Throughput Discovery of Chiral Carbon-Boron Semimetals with Weyl Topology and Phonon-Mediated Superconductivity
Year: 2026
Type: preprint
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.
Source: arXiv (Cornell University)
Institution: University of Science and Technology of China
Language: English
Subfield: Condensed Matter Physics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Funders: National Natural Science Foundation of China, Chinese Academy of Sciences, Southwest University of Science and Technology, Hubei University of Automotive Technology, University of Science and Technology of China, Fundamental Research Funds for the Central Universities, CAS Key Laboratory of Quantum Information, National Supercomputing Center, Korea Institute of Science and Technology Information
OpenAlex ID: W7221556471