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High-throughput screening and theoretical analysis of charge-four Weyl materials

Yong-An Zhong1, Lei Jin1,*, Zining Hu1, Yefeng Li1, Ying Liu1, Xuefang Dai1, Hongshi Li1, Hongli Gao2,†, Xiaoming Zhang1,‡ et al.

Guodong Liu1,§

  • 1Hebei Engineering Laboratory of Photoelectronic Functional Crystals, School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China
  • 2School of Physics and Optoelectronic Engineering, Beijing University of Technology, No. 100, Pingleyuan, Chaoyang District, Beijing 100124, China

  • *Contact author: jinlei994@163.com
  • †Contact author: hlgao@bjut.edu.cn
  • ‡Contact author: zhangxiaoming87@hebut.edu.cn
  • §Contact author: gdliu1978@126.com

Phys. Rev. B 112, 125113 – Published 4 September, 2025

DOI: https://doi.org/10.1103/xhwg-cfk6

Abstract

Current studies have revealed that the maximal topological charge of Weyl points (WPs) is four, which gives rise to many charge-number-dependent properties, such as Landau levels, quantized circular photogalvanic effect, and multiple Fermi arcs. However, charge-four Weyl materials (termed C4-WMs) remain scarce. Here, we employ symmetry analysis and first-principles calculations to systematically identify C4-WMs. In the absence of spin-orbit coupling, we find that 13 space groups and 40 candidate materials can host C4-WPs. In ferromagnetic (FM) systems, the two spin channels decouple, allowing each to be treated as a spinless system, and C4-WPs can also emerge. We identify a total of 14 FM C4-WMs. For all 40 candidates (including FM ones), we summarize their crystallographic and magnetic parameters, as well as the positions of C4-WPs in momentum space and energy space. We also take nonmagnetic material Bi12PO20 and FM material K2CuPbN6O12 as examples, analyzing their electronic properties, especially their surface states and topological phase transitions. Our findings establish a platform for experimental exploration and further study of physical properties for C4-WPs.

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