Unveiling the superconducting mechanism and phase stability of LaB2H8 under pressure

doi:10.1088/1674-1056/ae39d0

中国物理B ›› 2026, Vol. 35 ›› Issue (5): 57401-057401.doi: 10.1088/1674-1056/ae39d0

所属专题： SPECIAL TOPIC — John Tse: Pioneer in high-pressure materials science

Unveiling the superconducting mechanism and phase stability of LaB₂H₈ under pressure

Jirun Wu(吴际润)¹, Zefang Wang(王泽方)¹, Xin Zhong(钟鑫)^1,†, and Hanyu Liu(刘寒雨)^1,2,3,‡

1 Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China;
2 State Key Laboratory of High Pressure and Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
3 International Center of Future Science, Jilin University, Changchun 130012, China

收稿日期:2025-10-30 修回日期:2026-01-13 接受日期:2026-01-19 出版日期:2026-04-24 发布日期:2026-04-29
通讯作者: Xin Zhong, Hanyu Liu E-mail:zhongxin@calypso.cn;hanyuliu@jlu.edu.cn
基金资助:
Project supported by the National Key Research and Development Program of China (Grant Nos. 2023YFA1406002 and 2023YFA1608901), the National Natural Science Foundation of China (Grant Nos. 12574012, 12374009, and T2495231), the Program for Jilin University Science and Technology Innovative Research Team (Grant No. 2021TD-05), the Program for Jilin University Computational Interdisciplinary Innovative Platform, the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDB33000000), the Fundamental Research Funds for the Central Universities, and computing facilities at the High-Performance Computing Centre of Jilin University, and the Graduate Innovation Fund of Jilin University (Grant No. 2025CX090).

Unveiling the superconducting mechanism and phase stability of LaB₂H₈ under pressure

Jirun Wu(吴际润)¹, Zefang Wang(王泽方)¹, Xin Zhong(钟鑫)^1,†, and Hanyu Liu(刘寒雨)^1,2,3,‡

1 Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China;
2 State Key Laboratory of High Pressure and Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;
3 International Center of Future Science, Jilin University, Changchun 130012, China

Received:2025-10-30 Revised:2026-01-13 Accepted:2026-01-19 Online:2026-04-24 Published:2026-04-29
Contact: Xin Zhong, Hanyu Liu E-mail:zhongxin@calypso.cn;hanyuliu@jlu.edu.cn
Supported by:
Project supported by the National Key Research and Development Program of China (Grant Nos. 2023YFA1406002 and 2023YFA1608901), the National Natural Science Foundation of China (Grant Nos. 12574012, 12374009, and T2495231), the Program for Jilin University Science and Technology Innovative Research Team (Grant No. 2021TD-05), the Program for Jilin University Computational Interdisciplinary Innovative Platform, the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDB33000000), the Fundamental Research Funds for the Central Universities, and computing facilities at the High-Performance Computing Centre of Jilin University, and the Graduate Innovation Fund of Jilin University (Grant No. 2025CX090).

1. 057401.pdf(558KB)

摘要/Abstract

摘要： The recent synthesis of the superhydride LaB$_{2}$H$_{8}$, which exhibits a superconducting transition temperature ($T_{\rm c}$) of 106 K at 90 GPa, offers a promising avenue for exploring high-temperature superconductivity. However, the underlying superconducting mechanism remains elusive. Here, we employ first-principles calculations to systematically investigate the electronic structure, lattice dynamics, electron-phonon coupling, and molecular-orbital features of LaB$_{2}$H$_{8}$. Our analysis reveals that the structural stability and metallic conductivity primarily originate from the covalent B-H bonds within the B$_{2}$H$_{8}$ units. Furthermore, we observe a pronounced softening of low-frequency phonons at elevated pressures, which induces strong electron-phonon coupling and serves as the key driving force for superconductivity in this system. This work not only elucidates the superconducting mechanism in LaB$_{2}$H$_{8}$ but also highlights the importance of covalent hydrogen-based motifs in designing new high-$T_{\rm c}$ superconductors.

关键词: first principles calculations, superconductivity, molecular orbitals

Abstract: The recent synthesis of the superhydride LaB$_{2}$H$_{8}$, which exhibits a superconducting transition temperature ($T_{\rm c}$) of 106 K at 90 GPa, offers a promising avenue for exploring high-temperature superconductivity. However, the underlying superconducting mechanism remains elusive. Here, we employ first-principles calculations to systematically investigate the electronic structure, lattice dynamics, electron-phonon coupling, and molecular-orbital features of LaB$_{2}$H$_{8}$. Our analysis reveals that the structural stability and metallic conductivity primarily originate from the covalent B-H bonds within the B$_{2}$H$_{8}$ units. Furthermore, we observe a pronounced softening of low-frequency phonons at elevated pressures, which induces strong electron-phonon coupling and serves as the key driving force for superconductivity in this system. This work not only elucidates the superconducting mechanism in LaB$_{2}$H$_{8}$ but also highlights the importance of covalent hydrogen-based motifs in designing new high-$T_{\rm c}$ superconductors.

Key words: first principles calculations, superconductivity, molecular orbitals

中图分类号: (Superconductivity phase diagrams)

74.25.Dw

61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling) 62.50.-p (High-pressure effects in solids and liquids)

Jirun Wu(吴际润), Zefang Wang(王泽方), Xin Zhong(钟鑫), and Hanyu Liu(刘寒雨). Unveiling the superconducting mechanism and phase stability of LaB₂H₈ under pressure[J]. 中国物理B, 2026, 35(5): 57401-057401.

Jirun Wu(吴际润), Zefang Wang(王泽方), Xin Zhong(钟鑫), and Hanyu Liu(刘寒雨). Unveiling the superconducting mechanism and phase stability of LaB₂H₈ under pressure[J]. Chin. Phys. B, 2026, 35(5): 57401-057401.

参考文献

[1] Orenstein J and Millis A J 2000 Science 288 468
[2] Scanlan R M, Malozemoff A P and Larbalestier D C 2004 Proc. IEEE 92 1639
[3] Simon A 1997 Angew. Chem. Int. Ed. Engl. 36 1788
[4] Zhang Z, Cui T, Hutcheon M J, Shipley A M, Song H, Du M, Kresin V Z, Duan D, Pickard C J and Yao Y 2022 Phys. Rev. Lett. 128 047001
[5] Li S, Wang H, Sun W, Lu C and Peng F 2022 Phys. Rev. B 105 224107
[6] Liang X, Bergara A, Wang L, Wen B, Zhao Z, Zhou X, He J, Gao G and Tian Y 2019 Phys. Rev. B 99 100505
[7] Jiang Q, Zhang Z, Song H, Ma Y, Sun Y, Miao M, Cui T and Duan D 2024 Fundam. Res. 4 550
[8] Gao M, Yan XW, Lu Z Y and Xiang T 2021 Phys. Rev. B 104 L100504
[9] Di Cataldo S, Heil C, Von Der Linden W and Boeri L 2021 Phys. Rev. B 104 L020511
[10] Di Cataldo S, Von Der LindenWand Boeri L 2022 npj Comput. Mater. 8 2
[11] Lucrezi R, Di Cataldo S, Von Der Linden W, Boeri L and Heil C 2022 npj Comput. Mater. 8 119
[12] Ma T, Zhang Z, Du M, Huo Z, ChenW, Tian F, Duan D and Cui T 2023 Mater. Today Phys. 38 101233
[13] Sun Y, Wang Y, Zhong X, Xie Y and Liu H 2022 Phys. Rev. B 106 024519
[14] Liu L, Peng F, Song P, Liu X, Zhang L, Huang X, Niu C, Liu C, Zhang W, Jia Y and Zhang Z 2023 Phys. Rev. B 107 L020504
[15] Ma L, Wang K, Xie Y, Yang X, Wang Y, Zhou M, Liu H, Yu X, Zhao Y, Wang H, Liu G and Ma Y 2022 Phys. Rev. Lett. 128 167001
[16] Li Z, He X, Zhang C, Wang X, Zhang S, Jia Y, Feng S, Lu K, Zhao J, Zhang J, Min B, Long Y, Yu R, Wang L, Ye M, Zhang Z, Prakapenka V, Chariton S, Ginsberg P A, Bass J, Yuan S, Liu H and Jin C 2022 Nat. Commun. 13 2863
[17] Sun Y, Wu J, Yang L, Zhang S, Zhong X and Liu H 2025 Comput. Mater. Today 7 100035
[18] Wang H, Tse J S, Tanaka K, Iitaka T and Ma Y 2012 Proc. Natl. Acad. Sci. USA 109 6463
[19] Wang Y, Lv J, Zhu L and Ma Y 2012 Comput. Phys. Commun. 183 2063
[20] Wang Y, Lv J, Zhu L and Ma Y 2010 Phys. Rev. B 82 094116
[21] Peng F, Sun Y, Pickard C J, Needs R J, Wu Q and Ma Y 2017 Phys. Rev. Lett. 119 107001
[22] Liu H, Naumov I I, Hoffmann R, Ashcroft N W and Hemley R J 2017 Proc. Natl. Acad. Sci. USA 114 6990
[23] Laniel D, Trybel F, Winkler B, Knoop F, Fedotenko T, Khandarkhaeva S, Aslandukova A, Meier T, Chariton S, Glazyrin K, Milman V, Prakapenka V, Abrikosov I A, Dubrovinsky L and Dubrovinskaia N 2022 Nat. Commun. 13 6987
[24] 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
[25] Kong P, Minkov V S, Kuzovnikov M A, Drozdov A P, Besedin S P, Mozaffari S, Balicas L, Balakirev F F, Prakapenka V B, Chariton S, Knyazev D A, Greenberg E and Eremets M I 2021 Nat. Commun. 12 5075
[26] Wang Y, Wang K, Sun Y, Ma L, Wang Y, Zou B, Liu G, Zhou M and Wang H 2022 Chin. Phys. B 31 106201
[27] Li Y, Hao J, Liu H, Tse J S, Wang Y and Ma Y 2015 Sci Rep 5 9948
[28] Troyan I A, Semenok D V, Kvashnin A G, et al. 2021 Adv. Mater. 33 2006832
[29] He X L, Zhang P, Ma Y, Li H, Zhong X,Wang Y, Liu H and Ma Y 2023 Phys. Rev. B 107 134509
[30] He X L, Zhao W, Xie Y, Hermann A, Hemley R J, Liu H and Ma Y 2024 Proc. Natl. Acad. Sci. USA 121 e2401840121
[31] An D, Conway Lewis J, Duan D, Zhang Z, Jiang Q, Song H, Huo Z, Pickard C J and Cui T 2025 Adv. Funct. Mater. 35 2418692
[32] Zhao W, Duan D, Du M, Yao X, Huo Z, Jiang Q and Cui T 2022 Phys. Rev. B 106 014521
[33] Song Y, Ma C, Wang H, Zhou M, Qi Y, Cao W, Li S, Liu H, Liu G and Ma Y 2025 arXiv arXiv:2510.01273
[34] Sun Y, Lv J, Xie Y, Liu H and Ma Y 2019 Phys. Rev. Lett. 123 097001
[35] Du M, Song H, Zhang Z, Duan D and Cui T 2022 Research 2022 20229784309
[36] Sun Y, Wang Y, Zhong X, Xie Y and Liu H 2022 Phys. Rev. B 106 024519
[37] Markopoulos G, Kroll P and Hoffmann R 2010 J. Am. Chem. Soc. 132 748
[38] Muramatsu T, Wanene W K, Somayazulu M, Vinitsky E, Chandra D, Strobel T A, Struzhkin V V and Hemley R J 2015 J. Phys. Chem. C 119 18007
[39] Vinitsky E A, Muramatsu T, Somayazulu M, Wanene W K, Liu Z, Chandra D and Hemley R J 2016 J. Phys.: Condens. Matter 28 505701
[40] Meng D, Sakata M, Shimizu K, Iijima Y, Saitoh H, Sato T, Takagi S and Orimo S 2019 Phys. Rev. B 99 024508
[41] Song Y, Bi J, Nakamoto Y, Shimizu K, Liu H, Zou B, Liu G, Wang H and Ma Y 2023 Phys. Rev. Lett. 130 266001
[42] Dolui K, Conway L J, Heil C, Strobel T A, Prasankumar R P and Pickard C J 2024 Phys. Rev. Lett. 132 166001
[43] Liang X, Bergara A, Wei X, Song X, Wang L, Sun R, Liu H, Hemley R J, Wang L, Gao G and Tian Y 2021 Phys. Rev. B 104 134501
[44] Song X, Hao X, Wei X, He X L, Liu H, Ma L, Liu G, Wang H, Niu J, Wang S, Qi Y, Liu Z, Hu W, Xu B, Wang L, Gao G and Tian Y 2024 J. Am. Chem. Soc. 146 13797
[45] Wang Z, Zhao H J, Zhong X, Liu H and Ma Y 2024 Phys. Rev. B 109 214506
[46] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[47] Blöchl P E 1994 Phys. Rev. B 50 17953
[48] Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[49] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[50] Wang V, Xu N, Liu J C, Tang G and Geng W T 2021 Comput. Phys. Commun. 267 108033
[51] Deringer V L, Tchougréeff A L and Dronskowski R 2011 J. Phys. Chem. A 115 5461
[52] Baroni S, De Gironcoli S, Dal Corso A and Giannozzi P 2001 Rev. Mod. Phys. 73 515
[53] Giannozzi P, Baroni S, Bonini N, et al. 2009 J. Phys.: Condens. Matter 21 395502
[54] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[55] Allen P B and Dynes R C 1975 Phys. Rev. B 12 905
[56] Eliashberg G M 1960 Sov. Phys. JETP 11 696
[57] Gillespie R J and Nyholm R S 1957 Q. Rev. Chem. Soc. 11 339
[58] Gillespie R J 1963 J. Chem. Educ. 40 295

Unveiling the superconducting mechanism and phase stability of LaB₂H₈ under pressure

Unveiling the superconducting mechanism and phase stability of LaB₂H₈ under pressure

RichHTML

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]	Zhi-Jian Li(李志坚) and Qiang Han(韩强). Emergent topological superconductivity in skyrmion magnet/d-wave superconductor heterostructures[J]. 中国物理B, 2026, 35(6): 67403-067403.
[2]	Qiang-Jun Cheng(程强军), Xu-Cun Ma(马旭村), Qi-Kun Xue(薛其坤), and Can-Li Song(宋灿立). Spectroscopic studies of two-dimensional superconductivity[J]. 中国物理B, 2026, 35(6): 66801-066801.
[3]	Xin-Ran Hu(胡欣然), Jia Yu(于佳), Jun-Kun Yi(易俊锟), Ya-Dong Gu(谷亚东), Jun-Jie Feng(冯俊杰), Xie-Yu Sun(孙谢羽), Qing-Song Liu(刘青松), Yun-Qing Shi(石运清), Meng-Hu Zhou(周孟虎), Hui-Ran Sun(孙慧冉), Chang-Sheng Jiang(蒋长胜), Qi-Heng Huang(黄启衡), Tao Han(韩涛), Ming-Sheng Long(龙明生), Xing-Yuan Hou(侯兴元), Bing-Hui Ge(葛炳辉), Dong-Sheng Song(宋东升), Zhi-An Ren(任治安), Qing-Ge Mu(穆青隔), and Lei Shan(单磊). Dual roles of oxygen-annealing in modulating the superconductivity of La₃Ni₂O_7+δ[J]. 中国物理B, 2026, 35(5): 57407-057407.
[4]	Jingkun Yu(于镜坤), Xue Yong(雍雪), and Siyu Lu(卢思宇). Li₁₀Bi: A lithium-rich electride with coexisting superconductivity and solid-state lithium-ion conductivity[J]. 中国物理B, 2026, 35(5): 57402-057402.
[5]	Mingshu Tan(谭明蜀), Helin Mei(梅贺林), Keyi Li(李可意), Wei Ren(任玮), Xueying Ma(马雪英), Shaoshuai Hou(侯少帅), Feng Jin(金峰), Anmin Zhang(张安民), and Qingming Zhang(张清明). Superconductivity in bulk 2H-MoS₂ via carrier doping[J]. 中国物理B, 2026, 35(5): 57403-057403.
[6]	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[J]. 中国物理B, 2026, 35(5): 56201-056201.
[7]	Akinwumi Akinpelu and Yansun Yao. Superconducting and dynamically stable polymorphs of elemental calcium predicted under high pressure[J]. 中国物理B, 2026, 35(5): 57102-057102.
[8]	Chen-Yi Li(李晨一), Zong-Lun Li(李宗伦), Hui Tian(田辉), Guang-Rui Gu(顾广瑞), Quan-Jun Li(李全军), and Xue-Ting Zhang(张雪婷). Pressure-tuned structure and superconductivity in 2H-NbSe₂[J]. 中国物理B, 2026, 35(5): 56401-056401.
[9]	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.
[10]	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[J]. 中国物理B, 2026, 35(3): 37401-037401.
[11]	Wei Wang(王巍), Shun-Li Yu(于顺利), and Jian-Xin Li(李建新). Pressure-induced superconductivity in kagome metal CsCr₃Sb₅: Role of spin-orbit coupling and inter-orbital spin fluctuations[J]. 中国物理B, 2026, 35(2): 27401-027401.
[12]	Jiali Liu(刘家利), Zhen Zhao(赵振), Hongqin Xiao(肖洪钦), Yuhang Zhang(张宇航), Zouyouwei Lu(鲁邹有为), Jihu Lu(卢佶虎), Feng Wu(吴凤), Chengjie Xu(徐诚杰), Hua Zhang(张华), Hui Chen(陈辉), Haitao Yang(杨海涛), Ziyi Liu(刘子儀), Xiaoli Dong(董晓莉), and Hongjun Gao(高鸿钧). Exotic superconductivity in new topological kagome metal CsTi₃Bi₅[J]. 中国物理B, 2026, 35(2): 27403-027403.
[13]	Shulun Han(韩淑伦), Yuanjie Ning(宁苑杰), Jing Chen(陈静), Yanqun Guo(郭艳群), Zicong Yang(杨子聪), Ping Zhu(朱萍), Zhigang Zeng(曾志刚), Chuanbing Cai(蔡传兵), Xinmao Yin(尹鑫茂), and Lijun Tian(田立君). Doping-dependent optical properties in YBCO superconducting films via BaHfO₃ nanocrystal addition[J]. 中国物理B, 2026, 35(2): 27404-027404.
[14]	Zouyouwei Lu(鲁邹有为), Yuhang Zhang(张宇航), Qiming Zhang(张栖铭), Xinyi Zheng(郑新义), Ningning Wang(王宁宁), Jihu Lu(卢佶虎), Jiali Liu(刘家利), Feng Wu(吴凤), Chengjie Xu(徐诚杰), Yunzhenshan Gao(高运蓁山), Hua Zhang(张华), Jianping Sun(孙建平), Jin-Guang Cheng(程金光), Guangtong Liu(刘广同), Ziyi Liu(刘子儀), and Xiaoli Dong(董晓莉). Type-II character and anisotropic superconductivity in natural superconducting covellite[J]. 中国物理B, 2026, 35(2): 27405-027405.
[15]	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.