Manipulating the electronic structure and superconductivity of Li2B3C by biaxial strain

doi:10.1088/1674-1056/ae5594

中国物理B ›› 2026, Vol. 35 ›› Issue (4): 47401-047401.doi: 10.1088/1674-1056/ae5594

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

收稿日期:2026-03-08 修回日期:2026-03-20 接受日期:2026-03-23 发布日期:2026-03-26
通讯作者: Yuhao Gu, Shuxian Hu E-mail:guyuhao@ustb.edu.cn;hushuxian@ustb.edu.cn
基金资助:
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.

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

Received:2026-03-08 Revised:2026-03-20 Accepted:2026-03-23 Published:2026-03-26
Contact: Yuhao Gu, Shuxian Hu E-mail:guyuhao@ustb.edu.cn;hushuxian@ustb.edu.cn
Supported by:
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.

1. 2026-047401-SI.pdf(1148KB)

摘要/Abstract

摘要： 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 T_c=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.

关键词: electronic structure, phonon-mediated superconductivity, first-principles calculation, biaxial strain

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 T_c=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.

Key words: electronic structure, phonon-mediated superconductivity, first-principles calculation, biaxial strain

中图分类号: (Electronic structure calculations)

74.20.Pq

63.20.kd (Phonon-electron interactions) 74.20.Fg (BCS theory and its development) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

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[J]. 中国物理B, 2026, 35(4): 47401-047401.

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[J]. Chin. Phys. B, 2026, 35(4): 47401-047401.

参考文献

[1] Ashcroft N W 1968 Phys. Rev. Lett. 21 1748
[2] Duan D, Liu Y, Tian F, Li D, Huang X, Zhao Z, Yu H, Liu B, Tian W and Cui T 2014 Sci. Rep. 4 6968
[3] Drozdov A, Eremets M, Troyan I, Ksenofontov V and Shylin S I 2015 Nature 525 73
[4] Peng F, Sun Y, Pickard C J, Needs R J, Wu Q and Ma Y 2017 Phys. Rev. Lett. 119 107001
[5] Somayazulu M, Ahart M, Mishra A K, Geballe Z M, Baldini M, Meng Y, Struzhkin V V and Hemley R J 2019 Phys. Rev. Lett. 122 027001
[6] An J M and Pickett W E 2001 Phys. Rev. Lett. 86 4366
[7] Gao M, Lu Z Y and Xiang T 2015 Physics 44 421 (in Chinese)
[8] Gao M, Lu Z Y and Xiang T 2015 Phys. Rev. B 91 045132
[9] Zhang J F, Zhan B, Gao M, Liu K, Ren X, Lu Z Y and Xiang T 2023 Phys. Rev. B 108 094519
[10] Nagamatsu J, Nakagawa N, Muranaka T, Zenitani Y and Akimitsu J 2001 Nature 410 63
[11] Kortus J, Mazin I I, Belashchenko K D, Antropov V P and Boyer L L 2001 Phys. Rev. Lett. 86 4656
[12] Rosner H, Kitaigorodsky A and Pickett W E 2002 Phys. Rev. Lett. 88 127001
[13] Dewhurst J, Sharma S, Ambrosch-Draxl C and Johansson B 2003 Phys. Rev. B 68 020504
[14] Miao R, Yang J, Jiang M, Zhang Q, Cai D, Fan C, Bai Z, Liu C, Wu F and Ma S 2013 J. Appl. Phys. 113 133910
[15] Bazhirov T, Sakai Y, Saito S and Cohen M L 2014 Phys. Rev. B 89 045136
[16] Li Q Z, Yan X W, Gao M and Wang J 2018 Europhys. Lett. 122 47001
[17] Quan Y and Pickett W E 2020 Phys. Rev. B 102 144504
[18] Liu H D,Wang B T, Fu Z G, Lu H Y and Zhang P 2024 Phys. Rev. Res. 6 033241
[19] Yu W, Tang J H, Xu H R, Zhou G, Ouyang G, Deng H X, D’Agosta R and Yang K 2024 New J. Phys.
[20] Pickett W E 2006 J. Supercond. Nov. Magn. 19 291
[21] Pickett W E 2017 arXiv:1801.00165 [cond-mat.supr-con]
[22] Bharathi A, Balaselvi S J, Premila M, Sairam T, Reddy G, Sundar C and Hariharan Y 2002 Solid State Commun. 124 423
[23] Fogg A, Chalker P, Claridge J, Darling G and RosseinskyM2003 Phys. Rev. B 67 245106
[24] Fogg A, Claridge J, Darling G and Rosseinsky M 2003 Chem. Commun. 1348
[25] Souptel D, Hossain Z, Behr G, Loser W and Geibel C 2003 Solid State Commun. 125 17
[26] Zhao L, Klavins P and Liu K 2003 J. Appl. Phys. 93 8653
[27] Nakamori Y and Orimo S I 2004 J. Alloys Compd. 370 L7
[28] Fogg A M, Meldrum J, Darling G R, Claridge J B and Rosseinsky M J 2006 J. Am. Chem. Soc. 128 10043
[29] Burdett J K, Lee S and McLarnan T J 1985 J. Am. Chem. Soc. 107 3083
[30] Miller G J 1998 Eur. J. Inorg. Chem. 1998 523
[31] Gu Y, Hu J, Jiang H and Xiang T 2026 Commun. Phys. 9 81
[32] Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti G L, Cococcioni M and Dabo I 2009 J. Phys. Condens. Matter 21 395502
[33] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[34] Troullier N and Martins J L 1991 Phys. Rev. B 43 1993
[35] Hamann D 2013 Phys. Rev. B 88 085117
[36] Schlipf M and Gygi F 2015 Comput. Phys. Commun. 196 36
[37] Marzari N, Vanderbilt D, De Vita A and Payne M 1999 Phys. Rev. Lett. 82 3296
[38] Mostofi A A, Yates J R, Lee Y S, Souza I, Vanderbilt D and Marzari N 2008 Comput. Phys. Commun. 178 685
[39] Marzari N, Mostofi A A, Yates J R, Souza I and Vanderbilt D 2012 Rev. Mod. Phys. 84 1419
[40] Ponce S, Margine E R, Verdi C and Giustino F 2016 Comput. Phys. Commun. 209 116
[41] Lee H, Ponce S, Bushick K, Hajinazar S, Lafuente-Bartolome J, Leveillee J, Lian C, Lihm J M, Macheda F, Mori H, Paudyal H, Sio W H, Tiwari S, Zacharias M, Zhang X, Bonini N, Kioupakis E, Margine E R and Giustino F 2023 npj Comput. Mater. 9
[42] Allen P B 1972 Phys. Rev. B 6 2577
[43] Allen P B and Dynes R C 1975 Phys. Rev. B 12 905
[44] Baroni S, de Gironcoli S, Dal Corso A and Giannozzi P 2001 Rev. Mod. Phys. 73 515
[45] Locquet J P, Perret J, Fompeyrine J, Mächler E, Seo J W and Van Tendeloo G 1998 Nature 394 453
[46] Bozovic I, Logvenov G, Belca I, Narimbetov B and Sveklo I 2002 Phys. Rev. Lett. 89 107001
[47] Johansson E, Tasnadi F, Ektarawong A, Rosen J and Alling B 2022 J. Appl. Phys. 131
[48] Yang Y, Yue T and Wang S 2022 J. Phys. Condens. Matter 34 105601
[49] Liu Z, Li Q and Chen H 2024 Phys. Rev. B 110 024105
[50] Chu J H, Analytis J G, De Greve K, McMahon P L, Islam Z, Yamamoto Y and Fisher I R 2010 Science 329 824
[51] Worasaran T, Ikeda M S, Palmstrom J C, Straquadine J A, Kivelson S A and Fisher I R 2021 Science 372 973
[52] Khan F and Allen P 1984 Phys. Rev. B 29 3341
[53] Lee K W and Pickett W E 2004 Phys. Rev. Lett. 93 237003
[54] Lee K W and Pickett W E 2005 Phys. Rev. B 72 174505
[55] Tan H, Liu Y, Wang Z and Yan B 2021 Phys. Rev. Lett. 127 046401

Manipulating the electronic structure and superconductivity of Li₂B₃C by biaxial strain

Manipulating the electronic structure and superconductivity of Li₂B₃C by biaxial strain

PDF (PC)

赞

补充材料

可视化

摘要/Abstract

引用本文

使用本文

参考文献

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Yun-Bo Wu(吴云波), Tong-Rui Li(李彤瑞), Zhi-Peng Cao(曹志鹏), Zhan-Feng Liu(刘站锋), Yu-Liang Li(李昱良), Zheng-Ming Shang(尚政明), Xin Zheng(郑新), Hui Tian(田慧), Zong-Yi Wang(王宗一), Yu-Tong Bi(毕雨桐), Hao-Yang Zhou(周浩洋), Yi Liu(刘毅), Guo-Bin Zhang(张国斌), Zheng-Tai Liu(刘正太), Da-Wei Shen(沈大伟), Li-Dong Zhang(张李东), Sheng-Tao Cui(崔胜涛), and Zhe Sun(孙喆). ARPES study of Y₂O₂Bi single crystals: Intrinsic electronic structure of Bi square nets[J]. 中国物理B, 2026, 35(4): 47101-047101.
[2]	Yulu He(贺宇璐), Bo Wang(王博), Xiangfei Yang(杨向飞), Dengpeng Yuan(袁登鹏), Wei Feng(冯卫), Yaobo Huang(黄耀波), and Qiuyun Chen(陈秋云). Electronic structure study of the intermetallic compound GdRhIn₅[J]. 中国物理B, 2026, 35(3): 37101-037101.
[3]	Shuang Liu(刘爽), Peng Chen(陈鹏), and Shihao Zhang(张世豪). Three-dimensional flat bands and possible interlayer triplet pairing superconductivity in the alternating twisted NbSe₂ moiré bulk[J]. 中国物理B, 2026, 35(2): 26801-026801.
[4]	Jin-Ling Yan(闫金铃), Xing-Yu Wang(王星雨), Gen-Ping Wu(吴根平), Hao Wang(王浩), Ya-Jiao Ke(柯亚娇), Jiafu Wang(王嘉赋), Zhi-Hong Liu(刘志宏), and Jun-Hui Yuan(袁俊辉). Two-dimensional kagome semiconductor Sc₆S₅X₆ (X = Cl, Br, I) with trilayer kagome lattice[J]. 中国物理B, 2026, 35(2): 27102-027102.
[5]	Qi Yang(杨淇) and Hong Zhang(张红). Light-induced modulation of electrical, optical, and thermodynamic properties via nonlinear phononics in perovskite KTaO₃[J]. 中国物理B, 2026, 35(2): 26301-026301.
[6]	Jian Sun(孙健), Shaohui Ding(丁少辉), Daquan Yang(杨大全), Kan Zhang(张侃), and Huican Mao(毛慧灿). First-principles insights into NaMgPO₃S oxysulfide solid electrolyte[J]. 中国物理B, 2026, 35(2): 27105-027105.
[7]	Zhiqiang Li(李志强) and Lei Wang(王蕾). Machine learning-assisted optimization of MTO basis sets[J]. 中国物理B, 2026, 35(1): 16301-016301.
[8]	Mengdie Wang(王梦蝶), Chao Zhang(张超), Xinyue Lan(兰新月), Biao Hu(胡标), and Xuebang Wu(吴学邦). First-principles insights into strain-mediated He migration and irradiation resistance in W-Ta-Cr-V complex alloys[J]. 中国物理B, 2026, 35(1): 16102-016102.
[9]	Wei Chen(陈威), Chuhan Tang(唐楚涵), Chao-Fei Liu(刘超飞), and Mingxing Chen(陈明星). Doping-induced magnetic and topological transitions in Mn₂X₂Te₅ (X = Bi, Sb) bilayers[J]. 中国物理B, 2025, 34(9): 97304-097304.
[10]	Xuejiao Sun(孙雪娇), Yu Cui(崔宇), Feng Gao(高峰), Zhongjun Xue(薛中军), Shuwen Zhao(赵书文), Dongzhou Ding(丁栋舟), Fan Yang(杨帆), and Yi-Yang Sun(孙宜阳). Site occupation of Al doping in Lu₂SiO₅: The role of ionic radius versus chemical valence[J]. 中国物理B, 2025, 34(9): 96101-096101.
[11]	Jin-Han Tan(谭锦函), Na Jiao(焦娜), Meng-Meng Zheng(郑萌萌), Ping Zhang(张平), and Hong-Yan Lu(路洪艳). Superconductivity and band topology of double-layer honeycomb structure M₂N₂ (M = Nb, Ta)[J]. 中国物理B, 2025, 34(9): 97402-097402.
[12]	Zi-Kai Zhou(周子凯) and Jun Kang(康俊). First-principles calculations on strain tunable hyperfine Stark shift of shallow donors in Si[J]. 中国物理B, 2025, 34(8): 87102-087102.
[13]	Lei Shi(石磊), Ying Luo(罗颖), Wei Wu(吴为), and Yunwei Zhang(张云蔚). Theoretical investigation of potential superconductivity in Sr-doped La₃Ni₂O₇ at ambient pressure[J]. 中国物理B, 2025, 34(7): 77403-077403.
[14]	Jian Zhu(朱健), Dengman Feng(冯登满), Liangyu Wang(王亮予), Liang Li(李亮), Fangfei Li(李芳菲), Qiang Zhou(周强), and Yalan Yan(闫雅兰). Layer-dependent structural stability and electronic properties of CrPS₄ under high pressure[J]. 中国物理B, 2025, 34(6): 66102-066102.
[15]	Qi-Wen He(贺绮雯), Dan-Yang Zhu(朱丹阳), Jun-Hui Wang(王俊辉), He-Na Zhang(张贺娜), Xiao Shang(尚骁), Shou-Xin Cui(崔守鑫), and Xiao-Chun Wang(王晓春). Effective strategy of enhancing piezoelectricity in stable CrSiN₄Sn semiconductor monolayers by atom-layer-pair effect[J]. 中国物理B, 2025, 34(5): 57701-057701.