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Manipulating the electronic structure and superconductivity of Li2B3C by biaxial strain |
| Yuhao Gu(顾雨豪)†,‡, Yihao Wang(王奕淏)†, and Shuxian Hu(胡淑贤)§ |
| School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, China |
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Abstract Strain is a clean and efficient method to manipulate physical properties without changing the chemical composition. In this paper, we perform a systematic first-principles study of how biaxial strain manipulates the electronic structure and phonon-mediated superconductivity of Li2B3C with its optimal configuration. Here we introduce a descriptor $\Delta\varepsilon$, defined as the energy offset between the B—B bridge $\sigma$-bonding band maximum and the Fermi level. We screen the biaxial-strained Li2B3C structures in the range of -5% to +5% and retain those with $\Delta\varepsilon>0.05$ eV for subsequent electron-phonon coupling (EPC) calculations. The maximum Tc=44.72 K occurs at +5% $a$-axis strain and -5% $b$-axis strain. We then elucidate the microscopic mechanism underlying the strain response of the electronic structure by analyzing the corresponding changes of the structure and tight-binding parameters. Taking the optimal biaxial-strained Li2B3C as an example, we analyze its phonon properties and discuss the origin of its strong EPC. Our work provides reliable theoretical guidance for manipulating electronic structure and superconductivity by strain, and sheds new light on high-$T_{\rm c}$ superconductivity induced by metallic $\sigma$-bonding electrons.
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Received: 08 March 2026
Revised: 20 March 2026
Accepted manuscript online: 23 March 2026
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PACS:
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74.20.Pq
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(Electronic structure calculations)
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63.20.kd
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(Phonon-electron interactions)
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74.20.Fg
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(BCS theory and its development)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 12404153 and 22276013) and the Fundamental Research Fund for the Central Universities (Grant No. FRF-TP-25-040). The calculations were done on Hefei advanced computing center and Taiyuan advanced computing center. |
Corresponding Authors:
Yuhao Gu, Shuxian Hu
E-mail: guyuhao@ustb.edu.cn;hushuxian@ustb.edu.cn
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Cite this article:
Yuhao Gu(顾雨豪), Yihao Wang(王奕淏), and Shuxian Hu(胡淑贤) Manipulating the electronic structure and superconductivity of Li2B3C by biaxial strain 2026 Chin. Phys. B 35 047401
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