Design of superconducting compounds at lower pressure via intercalating XH4 molecules (X= B, C, and N) into fcc lattices

doi:10.1088/1674-1056/ad7c31

中国物理B ›› 2024, Vol. 33 ›› Issue (12): 127101-127101.doi: 10.1088/1674-1056/ad7c31

Design of superconducting compounds at lower pressure via intercalating XH₄ molecules (X= B, C, and N) into fcc lattices

Yue Zhao(赵玥)†, Sihan Liu(刘思涵)†, Jiao Liu(刘骄)†, Tingting Gu(顾婷婷), Jian Hao(郝健), Jingming Shi(石景明), Wenwen Cui(崔文文)‡, and Yinwei Li(李印威)§

Laboratory of Quantum Functional Materials Design and Application, School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China

收稿日期:2024-08-09 修回日期:2024-09-11 接受日期:2024-09-18 出版日期:2024-12-15 发布日期:2024-11-12
通讯作者: Wenwen Cui, Yinwei Li E-mail:wenwencui@jsnu.edu.cn;yinwei_li@jsnu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12074154, 12174160, and 11722433). Y.L. acknowledges the funding from the Six Talent Peaks Project and 333 High-level Talents Project of Jiangsu Province. Y.Z., S.L., and J.L. acknowledge the Innovation and Entrepreneurship Training Programme for University Students in Jiangsu Province (Grant No. 202210320140Y).

Design of superconducting compounds at lower pressure via intercalating XH₄ molecules (X= B, C, and N) into fcc lattices

Yue Zhao(赵玥)†, Sihan Liu(刘思涵)†, Jiao Liu(刘骄)†, Tingting Gu(顾婷婷), Jian Hao(郝健), Jingming Shi(石景明), Wenwen Cui(崔文文)‡, and Yinwei Li(李印威)§

Laboratory of Quantum Functional Materials Design and Application, School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China

Received:2024-08-09 Revised:2024-09-11 Accepted:2024-09-18 Online:2024-12-15 Published:2024-11-12
Contact: Wenwen Cui, Yinwei Li E-mail:wenwencui@jsnu.edu.cn;yinwei_li@jsnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12074154, 12174160, and 11722433). Y.L. acknowledges the funding from the Six Talent Peaks Project and 333 High-level Talents Project of Jiangsu Province. Y.Z., S.L., and J.L. acknowledge the Innovation and Entrepreneurship Training Programme for University Students in Jiangsu Province (Grant No. 202210320140Y).

1. 2024-127101-SI.pdf(505KB)

摘要/Abstract

摘要： Recently, many encouraging experimental advances have been achieved in ternary hydrides superconductors under high pressure. However, the extreme pressure required is indeed a challenge for practical application, which promotes a further exploration for high temperature ($T_{\rm c}$) superconductors at relatively low pressure. Herein, we performed a systematic theoretical investigation on a series of ternary hydrides with stoichiometry $AX_2$H$_8$, which is constructed by interacting molecular $X$H$_4$ ($X=$ B, C, and N) into the fcc metal $A$ lattice under low pressure of 0-150 GPa. We uncovered five compounds which are dynamically stable below 100 GPa, e.g., AcB$_2$H$_8$ (25 GPa), LaB$_2$H$_8$ (40 GPa), RbC$_2$H$_8$ (40 GPa), CsC$_2$H$_8$ (60 GPa), and SrC$_2$H$_8$ (65 GPa). Among them, AcB$_2$H$_8$, which is energetically stable above 2.5 GPa, exhibits the highest $T_{\rm c}$ of 32 K at 25 GPa. The superconductivity originates mainly from the coupling between the electron of Ac atoms and the associated low-frequency phonons, distinct from the previous typical hydrides with H-derived superconductivity. Our results shed light on the future exploration of superconductivity among ternary compounds at low pressure.

关键词: ternary superconductors, low pressure, $X$H$_4$ molecules, fcc lattice

Abstract: Recently, many encouraging experimental advances have been achieved in ternary hydrides superconductors under high pressure. However, the extreme pressure required is indeed a challenge for practical application, which promotes a further exploration for high temperature ($T_{\rm c}$) superconductors at relatively low pressure. Herein, we performed a systematic theoretical investigation on a series of ternary hydrides with stoichiometry $AX_2$H$_8$, which is constructed by interacting molecular $X$H$_4$ ($X=$ B, C, and N) into the fcc metal $A$ lattice under low pressure of 0-150 GPa. We uncovered five compounds which are dynamically stable below 100 GPa, e.g., AcB$_2$H$_8$ (25 GPa), LaB$_2$H$_8$ (40 GPa), RbC$_2$H$_8$ (40 GPa), CsC$_2$H$_8$ (60 GPa), and SrC$_2$H$_8$ (65 GPa). Among them, AcB$_2$H$_8$, which is energetically stable above 2.5 GPa, exhibits the highest $T_{\rm c}$ of 32 K at 25 GPa. The superconductivity originates mainly from the coupling between the electron of Ac atoms and the associated low-frequency phonons, distinct from the previous typical hydrides with H-derived superconductivity. Our results shed light on the future exploration of superconductivity among ternary compounds at low pressure.

Key words: ternary superconductors, low pressure, $X$H$_4$ molecules, fcc lattice

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

74.25.Dw (Superconductivity phase diagrams) 74.70.-b (Superconducting materials other than cuprates) 74.25.Jb (Electronic structure (photoemission, etc.))

Yue Zhao(赵玥), Sihan Liu(刘思涵), Jiao Liu(刘骄), Tingting Gu(顾婷婷), Jian Hao(郝健), Jingming Shi(石景明), Wenwen Cui(崔文文), and Yinwei Li(李印威). Design of superconducting compounds at lower pressure via intercalating XH₄ molecules (X= B, C, and N) into fcc lattices[J]. 中国物理B, 2024, 33(12): 127101-127101.

参考文献

[1] Van Delft D and Kes P 2010 Phys. Today 63 38
[2] Wigner E and Huntington H á 1935 J. Chem. Phys. 3 764
[3] Ashcroft N W 1968 Phys. Rev. Lett. 21 1748
[4] Yu D, Ying S, YanchaoWand Xin Z 2024 Chin. J. High Pressure Phys. 38
[5] Ashcroft N 2004 Phys. Rev. Lett. 92 187002
[6] Drozdov A, Eremets M, Troyan I, Ksenofontov V and Shylin S I 2015 Nature 525 73
[7] Li Y, Hao J, Liu H, Li Y and Ma Y 2014 J. Chem. Phys. 140
[8] Duan D, Huang X, Tian F, Li D, Yu H, Liu Y, Ma Y, Liu B and Cui T 2015 Phys. Rev. B 91 180502
[9] 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
[10] 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
[11] Drozdov A, Kong P, Minkov V, et al. 2019 Nature 569 528
[12] Liu H, Naumov I I, Hoffmann R, Ashcroft N and Hemley R J 2017 Proc. Natl. Acad. Sci. USA 114 6990
[13] Peng F, Sun Y, Pickard C J, Needs R J, Wu Q and Ma Y 2017 Phys. Rev. Lett. 119 107001
[14] Snider E, Dasenbrock-Gammon N, McBride R, Wang X, Meyers N, Lawler K V, Zurek E, Salamat A and Dias R P 2021 Phys. Rev. Lett. 126 117003
[15] Kong P, Minkov V S, Kuzovnikov M A, et al. 2021 Nat. Commun. 12 5075
[16] Troyan I A, Semenok D V, Kvashnin A G, et al. 2021 Adv. Mater. 33 2006832
[17] Li Y, Hao J, Liu H, Tse J S, Wang Y and Ma Y 2015 Sci. Rep. 5 9948
[18] Wang H, Tse J S, Tanaka K, Iitaka T and Ma Y 2012 Proc. Natl. Acad. Sci. USA 109 6463
[19] Ma L, Wang K, Xie Y, Yang X, Wang Y, Zhou M, Liu H, Yu X, Zhao Y, Wang H, et al. 2022 Phys. Rev. Lett. 128 167001
[20] Li Z, He X, Zhang C, Wang X, Zhang S, Jia Y, Feng S, Lu K, Zhao J, Zhang J, et al. 2022 Nat. Commun. 13 2863
[21] Cui W and Li Y 2019 Chin. Phys. B 28 107104
[22] Ma J, Kuang J, Cui W, Chen J, Gao K, Hao J, Shi J and Li Y 2021 Chin. Phys. Lett. 38 027401
[23] He X, Zhang C, Li Z, Zhang S, Min B, Zhang J, Lu K, Zhao J, Shi L, Peng Y, et al. 2023 Chin. Phys. Lett. 40 057404
[24] Li S, Wang H, Sun W, Lu C and Peng F 2022 Phys. Rev. B 105 224107
[25] Gao M, Yan XW, Lu Z Y and Xiang T 2021 Phys. Rev. B 104 L100504
[26] Wrona I A, Szczesniak R and Durajski A P 2024 J. Phys. Chem. C 128 9247
[27] Durajski A P and Szczesniak R 2021 Phys. Chem. Chem. Phys. 23 25070
[28] Hilleke K P and Zurek E 2022 Angew. Chem., Int. Ed. 61 e202207589
[29] Zurek E and Bi T 2019 J. Chem. Phys. 150 050901
[30] Flores-Livas J A, Boeri L, Sanna A, Profeta G, Arita R and Eremets M 2020 Phys. Rep. 856 1
[31] Di Cataldo S, von der Linden W and Boeri L 2022 npj Comput. Mater. 8 2
[32] Cui W, Bi T, Shi J, Li Y, Liu H, Zurek E and Hemley R J 2020 Phys. Rev. B 101 134504
[33] Sun Y, Tian Y, Jiang B, Li X, Li H, Iitaka T, Zhong X and Xie Y 2020 Phys. Rev. B 101 174102
[34] 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
[35] Gao K, Cui W, Shi J, Durajski A P, Hao J, Botti S, Marques M A and Li Y 2024 Phys. Rev. B 109 014501
[36] Li B, Yang Y, Fan Y, Zhu C, Liu S and Shi Z 2023 Chin. Phys. Lett. 40 097402
[37] 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
[38] Gu T, Cui W, Hao J, Shi J, Durajski A P, Liu H and Li Y 2024 Phys. Rev. B 110 064105
[39] Di Cataldo S, Heil C, von der Linden W and Boeri L 2021 Phys. Rev. B 104 L020511
[40] Liang X, Bergara A, Wei X, Song X, Wang L, Sun R, Liu H, Hemley R J, Wang L, Gao G, et al. 2021 Phys. Rev. B 104 134501
[41] Belli F and Errea I 2022 Phys. Rev. B 106 134509
[42] Song X, Hao X, Wei X, He X L, Liu H, Ma L, Liu G, Wang H, Niu J, Wang S, et al. 2024 J. Am. Chem. Soc. 146 13797
[43] Jiang M J, Hai Y L, Tian H L, Ding H B, Feng Y J, Yang C L, Chen X J and Zhong G H 2022 Phys. Rev. B 105 104511
[44] Wan Z and Zhang R 2022 Appl. Phys. Lett. 121 192601
[45] Kresse G and Furthmüller J 1996 Comp. Mater. Sci. 6 15
[46] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[47] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[48] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[49] Togo A and Tanaka I 2015 Scr. Mater. 108 1
[50] Becke A D and Edgecombe K E 1990 J. Chem. Phys. 92 5397
[51] Bader R F 1985 Acc. Chem. Res. 18 9
[52] Giannozzi P, Baroni S, Bonini N, Calandra M, Car R, Cavazzoni C, Ceresoli D, Chiarotti G L, Cococcioni M, Dabo I, et al. 2009 J. Phys.: Condens.Matter 21 395502
[53] Giannozzi P, Andreussi O, Brumme T, Bunau O, Nardelli M B, Calandra M, Car R, Cavazzoni C, Ceresoli D, Cococcioni M, et al. 2017 J. Phys.: Condens.Matter 29 465901
[54] Allen P B and Dynes R 1975 Phys. Rev. B 12 905
[55] Parlinski K, Li Z and Kawazoe Y 1997 Phys. Rev. Lett. 78 4063
[56] Togo A, Oba F and Tanaka I 2008 Phys. Rev. B 78 134106
[57] Eliashberg G 1960 Sov. Phys. JETP 11 696

Design of superconducting compounds at lower pressure via intercalating XH₄ molecules (X= B, C, and N) into fcc lattices

Design of superconducting compounds at lower pressure via intercalating XH₄ molecules (X= B, C, and N) into fcc lattices

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 3

Metrics

本文评价

推荐阅读 0

[1]	Zhilei Xu(许之磊), Guoqiang Gao(高国强), Pengyu Qian(钱鹏宇), Song Xiao(肖嵩), Wenfu Wei(魏文赋), Zefeng Yang(杨泽锋), Keliang Dong(董克亮), Yaguang Ma(马亚光), and Guangning Wu(吴广宁). Drift characteristics and the multi-field coupling stress mechanism of the pantograph-catenary arc under low air pressure[J]. 中国物理B, 2023, 32(4): 45202-045202.
[2]	韩晓宇, 王均宏, 陈美娥, 张展, 李铮, 李雨键. Similarity principle of microwave argon plasma at low pressure[J]. 中国物理B, 2018, 27(8): 85206-085206.
[3]	王悦湖, 张义门, 张玉明, 张林, 贾仁需, 陈达. SiC epitaxial layers grown by chemical vapour deposition and the fabrication of Schottky barrier diodes[J]. 中国物理B, 2010, 19(3): 36803-036803.