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Special Issue:
SPECIAL TOPIC — Structures and properties of materials under high pressure
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| SPECIAL TOPIC — Structures and properties of materials under high pressure |
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Coexistence of superconducting and superionic states in lithium boron compounds under high pressure |
| Pei Zhou(周佩)1,†, Yuhang Li(李宇航)1,†, Junjie Wang(王俊杰)2, Qing Lu(鲁清)2, Yu Han(韩瑜)2, Chi Ding(丁驰)2, Yang Ni(倪洋)1, Xiaomeng Wang(王晓梦)1,‡, and Jian Sun(孙建)2,§ |
1 School of Physics, Ningxia University, Yinchuan 750021, China;
2 National Laboratory of Solid State Microstructures, School of Physics and Collaborative Innovation Center of Advanced Microstructures, Nanjing University, Nanjing 210093, China |
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Abstract Lithium-based compounds with interstitial anionic electrons (IAEs) exhibit unique electronic properties, including superconductivity and superionic behavior. The intrinsic connection between these properties offers valuable insights and potential applications in materials science. In this study, we employed machine-learning-accelerated crystal structure prediction and first-principles calculations to investigate the phase stability of various Li$-$B systems under high pressures. Our results indicate that the known R-3m Li$_{6}$B compound is an electride. At 150 GPa, R-3m Li$_{6}$B exhibits a superconducting transition temperature of around 51 K and enters a superionic state at high temperatures. Additionally, a monoclinic compound, C2/m LiB$_{6}$, which is metastable at ambient pressure, was found. More interestingly, an unpredicted cage-like metallic boron allotrope termed C2/m-B$_{12}$ can be obtained by removing Li from LiB$_{6}$. These findings open avenues for interdisciplinary research and highlight the potential of exotic boron allotropes in advanced device applications.
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Received: 02 December 2025
Revised: 16 January 2026
Accepted manuscript online: 19 January 2026
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PACS:
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62.50.-p
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(High-pressure effects in solids and liquids)
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61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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74.25.-q
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(Properties of superconductors)
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| Fund: This work was supported by the National Natural Science Foundation of China (Grant Nos. 12304022, T2495231, 12125404, 123B2049, and 52361035), the National Key R&D Program of China (Grant No. 2022YFA1403201), the Natural Science Foundation of Ningxia Hui Autonomous Region of China (Grant No. 2024AAC03014), the Basic Research Program of Jiangsu (Grant Nos. BK20233001 and BK20241253), the Jiangsu Funding Program for Excellent Postdoctoral Talent (Grant Nos. 2024ZB002 and 2024ZB075), the Postdoctoral Fellowship Program of CPSF (Grant No. GZC20240695), the AI & AI for Science program of Nanjing University, and the Fundamental Research Funds for the Central Universities. The calculations were carried out using supercomputers at the School of Physics and the High-Performance Computing Center of the Collaborative Innovation Center of Advanced Microstructures at Ningxia University, and the high-performance supercomputing center of Nanjing University. |
Corresponding Authors:
Xiaomeng Wang, Jian Sun
E-mail: xiaomengwang@nxu.edu.cn;jiansun@nju.edu.cn
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Cite this article:
Pei Zhou(周佩), Yuhang Li(李宇航), Junjie Wang(王俊杰), Qing Lu(鲁清), Yu Han(韩瑜), Chi Ding(丁驰), Yang Ni(倪洋), Xiaomeng Wang(王晓梦), and Jian Sun(孙建) Coexistence of superconducting and superionic states in lithium boron compounds under high pressure 2026 Chin. Phys. B 35 056201
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