| SPECIAL TOPIC — Structures and properties of materials under high pressure |
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High-throughput discovery and electron-doping tuning of superconducting ternary lithium borides |
| Bohan Cao(曹博瀚)1, Xinwei Wang(王新伟)1, Yibo Sun(孙一博)1, Mengxin Yang(杨孟鑫)1, Defang Duan(段德芳)1, Fubo Tian(田夫波)1,†, and Tian Cui(崔田)2,1,‡ |
1 State Key Laboratory of High Pressure and Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
2 School of Physical Science and Technology, Ningbo University, Ningbo 315211, China |
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Abstract Incorporating another metal into binary metal borides has emerged as a highly effective strategy for optimizing material properties. Herein, using high-throughput calculations, we systematically investigated the structural, electronic, and superconducting properties of $Fm\overline{3}m$ and $F\overline{4}3m$ phases of Li$_{2}M$B (M = alkaline earth, 3d, and 4d metals). Our analysis of 48 Li$_{2}M$B compounds at 0-60 GPa reveals that four of them are promising superconductors with $T_{\rm C}\ge 10$ K. It is further demonstrated that substitution of different $M$ elements serves as an effective strategy for electron doping, enabling precise control of the band structure and density of states near the Fermi level for the $F\overline{4}3m$ phase. This behavior is exemplified in Li$_{2}$Sc$_{1-x}$Ti$_{x}$B ($x=0.05$-0.25), which transforms from a semiconductor into a metal and further into a superconductor with increasing Ti doping concentration. For the $Fm\overline{3}m$ phase, Dirac points near the Fermi level are observed in the M = Sc and Y systems, suggesting unique electronic behavior. Our work provides deep insight into the superconducting mechanisms of lithium-based borides and offers guidance for the targeted design of novel boride superconductors.
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Received: 18 September 2025
Revised: 17 November 2025
Accepted manuscript online: 04 December 2025
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PACS:
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74.25.-q
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(Properties of superconductors)
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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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63.20.dk
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(First-principles theory)
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| Fund: This work was supported by the National Natural Science Foundation of China (Grant Nos. 11574109 and 91745203). |
Corresponding Authors:
Fubo Tian, Tian Cui
E-mail: tianfb@jlu.edu.cn;cuitian@jlu.edu.cn
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Cite this article:
Bohan Cao(曹博瀚), Xinwei Wang(王新伟), Yibo Sun(孙一博), Mengxin Yang(杨孟鑫), Defang Duan(段德芳), Fubo Tian(田夫波), and Tian Cui(崔田) High-throughput discovery and electron-doping tuning of superconducting ternary lithium borides 2026 Chin. Phys. B 35 037401
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[1] Akopov G, Yeung M T and Kaner R B 2017 Adv. Mater. 29 1604506
[2] Albert B and Hillebrecht H 2009 Angew. Chem. Int. Ed. Engl. 48 8640
[3] Zhao B, Wang L, Tao Q and Zhu P 2023 J. Phys. Condens. Matter 35 173001
[4] Carenco S, Portehault D, Boissiere C, Mezailles N and Sanchez C 2013 Chem. Rev. 113 7981
[5] Gunda H, Klebanoff L E, Sharma P A, Varma A K, Dolia V, Jasuja K and Stavila V 2021 ACS Mater. Lett. 3 535
[6] Han S, Yu L, Liu Y, Zhao B, Wang C, Chen X, Zhang Y, Yu R and Liu X 2023 Adv. Funct. Mater. 33 2213377
[7] Yeung M T, Mohammadi R and Kaner R B 2016 Annu. Rev. Mater. Res. 46 465
[8] Nagamatsu J, Nakagawa N, Muranaka T, Zenitani Y and Akimitsu J 2001 Nature 410 63
[9] Medvedeva N I, Ivanovskii A L, Medvedeva J E and Freeman A J 2001 Phys. Rev. B 64 020502
[10] Sevik C, Bekaert J, Petrov M and Milosevic M V 2022 Phys. Rev. Mater. 6 024803
[11] Sun Y, Zhang Z, Porter A P, Kovnir K, Ho K and Antropov V 2023 npj Comput. Mater. 9 204
[12] Akopov G, Yeung M T, Turner C L, Mohammadi R and Kaner R B 2016 J. Am. Chem. Soc. 138 5714
[13] Bhaskar G, Gvozdetskyi V, Batuk M, Wiaderek K M, Sun Y, Wang R, Zhang C, Carnahan S L, Wu X, Ribeiro R A, Bud’ko S L, Canfield P C, Huang W, Rossini A J, Wang C, Ho K, Hadermann J and Zaikina J V 2021 J. Am. Chem. Soc. 143 4213
[14] Pei C, Zhang J, Wang Q, Zhao Y, Gao L, Gong C, Tian S, Luo R, Li M, Yang W, Lu Z, Lei H, Liu K and Qi Y 2023 Natl. Sci. Rev. 10 nwad034
[15] Liu X, Huang X, Song P, Wang C, Zhang L, Lv P, Liu L, Zhang W, Cho J-H and Jia Y 2022 Phys. Rev. B 106 064507
[16] Quan Y, Lee K-W and Pickett W E 2021 Phys. Rev. B 104 224504
[17] Ma T, Li H, Zheng X, Wang S, Wang X, Zhao H, Han S, Liu J, Zhang R, Zhu P, Long Y, Cheng J, Ma Y, Zhao Y, Jin C and Yu X 2017 Adv. Mater. 29 1604003
[18] Wang B, Li X, Wang Y X and Tu Y F 2011 J. Phys. Chem. C 115 21429
[19] Xiang Z, Zhang Y, Lu Q, Li Q, Li Y, Huang T, Zhu Y, Ye Y, Sun J and Wen H 2025 Adv. Mater. 37 2416882
[20] Kafle G P, Tomassetti C R, Mazin I I, Kolmogorov A N and Margine E R 2022 Phys. Rev. Mater. 6 084801
[21] Liang Y, Zhang X, Xu M, Xu G and Li Y 2022 Mater. Today Phys. 27 100817
[22] Yuan X, Zhang Y, Hao J, Xu M and Li Y 2023 Phys. Rev. Res. 5 043114
[23] Sun J, Wang R, Ding Z, Zhang X, Zhang Q, Zhang B, Dong H and Wu F 2023 Inorg. Chem. 62 8136
[24] Wang R, Sun Y, Gvozdetskyi V, Zhao X, Zhang F, Xu L, Zaikina J V, Lin Z, Wang C and Ho K 2020 J. Appl. Phys. 127 094902
[25] Kolmogorov A N, Calandra M and Curtarolo S 2008 Phys. Rev. B 78 094520
[26] Lyakhov A O, Oganov A R, Stokes H T and Zhu Q 2013 Comput. Phys. Commun. 184 1172
[27] Oganov A R, Lyakhov A O and Valle M 2011 Acc. Chem. Res. 44 227
[28] Oganov A R and Glass C W 2006 J. Chem. Phys. 124 244704
[29] Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15
[30] Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[31] Perdew J, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[32] Blochl P E 1994 Phys. Rev. B 50 17953
[33] Togo A and Tanaka I 2015 Scr. Mater. 108 1
[34] Giannozzi P, Baroni S, Bonini N, et al. 2009 J. Phys. Condens. Matter 21 395502
[35] Vanderbilt D 1990 Phys. Rev. B 41 7892
[36] Baroni S, de Gironcoli S, Dal Corso A and Giannozzi P 2001 Rev. Mod. Phys. 73 515
[37] Kolmogorov A N and Curtarolo S 2006 Phys. Rev. B 74 224507
[38] Kolmogorov A N and Curtarolo S 2006 Phys. Rev. B 73 180501
[39] Rosner H and Pickett W E 2003 Phys. Rev. B 67 054104
[40] Peng F, Miao M, Wang H, Li Q and Ma Y 2012 J. Am. Chem. Soc. 134 18599
[41] Hermann A, McSorley A, Ashcroft N W and Hoffmann R 2012 J. Am. Chem. Soc. 134 18606
[42] Qiu C, Liu S, Liu Y and Du Y 2025 Intermetallics 177 108588
[43] Tao X, Yang A, Quan Y and Zhang P 2025 Phys. Chem. Chem. Phys. 27 3023
[44] Sun Y, Cao B, Chen S, Wang X, Duan D, Tian F and Cui T 2024 ACS Appl. Mater. Interfaces 16 60482
[45] Allen P B and Dynes R C 1975 Phys. Rev. B 12 905 |
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