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Updated: Sep 18, 2025
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Enhancement mechanism of electron-phonon coupling in XB3 (X = K and Rb) compounds with Kagome lattice
Xinwei Wang1, Bohan Cao1, Cheng Xing1
1State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012, People's Republic of China. duandf@jlu.edu.cn.
Abstract:
Kagome superconductors are a recent hot topic in superconductivity, while most studies focus on ternary systems. This study investigated the Kagome lattice and other structure properties of binary XB3 (X = K and Rb) compounds in the pressure range of 0-30 GPa using crystal structure prediction and first-principles calculations. The crystal properties and bonding characteristics of the Cmmm, I4/mmm, P6/mmm, and P63/mmc phases were analyzed. The electronic band and density of states revealed that the I4/mmm and P63/mmc phases exhibit a semiconducting behavior. In contrast, the P6/mmm phase displays a Kagome lattice, and metallic and low Vickers hardness behaviors. Furthermore, superconducting critical temperatures (Tc) of the P6/mmm phase have been calculated, with Tc values of 26.7 and 28.2 K for KB3 and RbB3 at 0 GPa, respectively. The enhancement mechanism of electron-phonon coupling is discussed in detail, thereby revealing the intrinsic connection between the Kagome lattice and superconductivity in XB3_P6/mmm compounds. Our results indicate that the XB3 compounds demonstrate outstanding properties, including semiconducting behavior and the Kagome lattice, providing valuable theoretical insights for the exploration of new semiconductors and superconductors.
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