| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
Prev
Next
|
|
|
Pressure-stabilized Li2K electride with superconducting behavior |
| Xiao-Zhen Yan(颜小珍)1, Quan-Xian Wu(邬泉县)1, Lei-Lei Zhang(张雷雷)2, and Yang-Mei Chen(陈杨梅)1,† |
1 School of Science, Jiangxi Provincial Key Laboratory of Particle Technology, Jiangxi University of Science and Technology, Jiangxi 341000, China;
2 Institute of Nano-Structured Functional Materials, Huanghe Science and Technology College, Zhengzhou 450063, China |
|
|
|
|
Abstract Compression of alkali elements makes them depart gradually from the s-band metals, leading to exotic physical and chemical properties. Here, we report the chemical reaction $\rm Li + K \to Li_{2}K $ under high pressure by using a swarm intelligence structure searching methodology combined with first-principles calculations. Li$_{2}$K has three stable/metastable structures and undergoes the pressure-induced phase transitions $C2/m \to Fddd \to I4/mmm$ at 226 GPa and 291 GPa, respectively. Notably, this system features significant $\rm s\to p$ and $\rm s\to d$ charge transfers as well as a topologically zero-dimensional electride character. Under 300 GPa, Li$_{2}$K manifests exceptional superconductivity with a critical temperature ($T_{\rm c}$) of 39 K, attributed to the orbital hybridization between Li p states and interstitial quasi-atom-derived s electrons, and their robust coupling with Li and K phonon modes. This work serves as a crucial reference for exploring novel superconducting electrides.
|
Received: 04 February 2025
Revised: 20 April 2025
Accepted manuscript online: 24 April 2025
|
|
PACS:
|
74.70.-b
|
(Superconducting materials other than cuprates)
|
| |
62.50.-p
|
(High-pressure effects in solids and liquids)
|
| |
63.20.dk
|
(First-principles theory)
|
| |
87.15.Zg
|
(Phase transitions)
|
|
| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 12364003, 11804131 and 11704163), the Natural Science Foundation of Jiangxi Province of China (Grant Nos. 20252BAC240168, 20232BAB211022, and 20181BAB211007), and the Natural Science Foundation of Henan Province (Grant No. 242300421689). |
Corresponding Authors:
Yang-Mei Chen
E-mail: chenyangmei@jxust.edu.cn
|
Cite this article:
Xiao-Zhen Yan(颜小珍), Quan-Xian Wu(邬泉县), Lei-Lei Zhang(张雷雷), and Yang-Mei Chen(陈杨梅) Pressure-stabilized Li2K electride with superconducting behavior 2025 Chin. Phys. B 34 097405
|
[1] Hanfland M, Syassen K, Christensen N E and Novikov D L 2000 Nature 408 174
[2] Ma Y, Oganov A R and Xie Y 2008 Phys. Rev. B 78 014102
[3] McMahonMI, Nelmes R J, Schwarz U and Syassen K 2006 Phys. Rev. B 74 140102
[4] Rousseau B, Xie Y, Ma Y and Bergara A 2011 Eur. Phys. J. B 81 1
[5] Tsuppayakorn-Aek P, Luo W, Watcharatharapong T, Ahuja R and Bovornratanaraks T 2018 Sci. Rep. 8 5278
[6] Woolman G, Naden Robinson V, Marqués M, Loa I, Ackland G J and Hermann A 2018 Phys. Rev. Mater. 2
[7] Yao Y, Tse J S and Klug D D 2009 Phys. Rev. Lett. 102 115503
[8] Wang X, Wang Z, Gao P, Zhang C, Lv J, Wang H, Liu H, Wang Y and Ma Y 2023 Nat. Commun. 14 2924
[9] Wang B, Hilleke K P, Wang X, Polsin D N and Zurek E 2023 Phys. Rev. B 107 184101
[10] Racioppi S, Storm C V, McMahonMI and Zurek E 2023 Angew. Chem. 135 e202310802
[11] Miao M S, Hoffmann R, Botana J, Naumov I I and Hemley R J 2017 Angew. Chem. 129 992
[12] Li Y, Wang Y, Pickard C J, Needs R J, Wang Y and Ma Y 2015 Phys. Rev. Lett. 114 125501
[13] Matsuoka T, Sakata M, Nakamoto Y, Takahama K, Ichimaru K, Mukai K, Ohta K, Hirao N, Ohishi Y and Shimizu K 2014 Phys. Rev. B 89 144103
[14] Lv J, Wang Y, Zhu L and Ma Y 2011 Phys. Rev. Lett. 106 015503
[15] Ma Y, Eremets M, Oganov A R, Xie Y, Trojan I, Medvedev S, Lyakhov A O, Valle M and Prakapenka V 2009 Nature 458 182
[16] Schaeffer A M, Temple S R, Bishop J K and Deemyad S 2015 Proc. Natl. Acad. Sci. USA 112 60
[17] Shimizu K, Ishikawa H, Takao D, Yagi T and Amaya K 2002 Nature 419 597
[18] Struzhkin V V, Eremets M I, Gan W, Mao H K and Hemley R J 2002 Science 298 1213
[19] Huang H M, Zhu Q, Blatov V A, Oganov A R, Wei X, Jiang P and Li Y L 2023 Nano Lett. 23 5012
[20] Yang L, Qu X, Zhong X, Wang D, Chen Y, Lang J, Liu C, Sun B and Yang J 2021 Comp. Mater. Sci. 200 110818
[21] Frost M, McBride E E, Schörner M, Redmer R and Glenzer S H 2020 Phys. Rev. B 101 224108
[22] Yang L, Qu X, Zhong X, Wang D, Chen Y, Yang J, Lv J and Liu H 2019 J. Phys. Chem. Lett. 10 3006
[23] Dong X, Oganov A R, Goncharov A F, Stavrou E, Lobanov S, Saleh G, Qian G R, Zhu Q, Gatti C, Deringer V L, Dronskowski R, Zhou X F, Prakapenka V B, Konópkova Z, Popov I A, Boldyrev A I and Wang H T 2017 Nat. Chem. 9 440
[24] Chen Y M, Geng H Y, Yan X Z, Wang Z W, Chen X R and Wu Q 2017 Chin. Phys. B 26 056102
[25] Chen Y, Chen X, Wu Q, Geng H, Yan X, Wang Y and Wang Z 2016 J. Phys. D: Appl. Phys. 49 355305
[26] Botana J and Miao M S 2014 Nat. Commun. 5 4861
[27] Zhang X and Zunger A 2010 Phys. Rev. Lett. 104 245501
[28] Xie Y, Oganov A R and Ma Y 2010 Phys. Rev. Lett. 104 177005
[29] Desgreniers S, John S T, Matsuoka T, Ohishi Y and Justin J T 2015 Sci. Adv. 1 e1500669
[30] Chen Y, Yan X, Geng H, Sheng X, Zhang L, Wang H, Li J, Cao Y and Pan X 2021 Inorg. Chem. 60 124
[31] Pereira Z S, Faccin G M and da Silva E Z 2021 J. Phys. Chem. C 125 8899
[32] Wang Q, Cui W, Gao K, Chen J, Gu T, Liu M, Hao J, Shi J and Li Y 2022 Phys. Rev. B 106 054519
[33] Xu W, Wang Q, Zeng Q, Li X, Shi J, Hao J, Cui W and Li Y 2025 Comput. Mater. Today 5 100017
[34] Liu Z, Duan D, Zhuang Q and Cui T 2023 Phys. Rev. B 108 L100507
[35] Novoselov D Y, Korotin D M, Shorikov A O, Anisimov V I and Oganov A R 2024 Phys. Chem. Chem. Phys. 26 17854
[36] Zhang X, Yao Y, Ding S, Bergara A, Li F, Liu Y, Zhou X F and Yang G 2023 Phys. Rev. B 107 L100501
[37] Guo Z, Bergara A, Zhang X, Li X, Ding S and Yang G 2024 Phys. Rev. B 109 134505
[38] Wang X, Wang Y, Wang J, Pan S, Lu Q, Wang H T, Xing D and Sun J 2022 Phys. Rev. Lett. 129 246403
[39] Zhao Y, Bergara A, Zhang X, Li F, Liu Y and Yang G 2023 Phys. Rev. B 108 104505
[40] Wang Q, Wei J, Zhong T, Sun J, Gao B, Zhu L, Liu H and Zhang S 2024 Phys. Rev. B 110 144523
[41] Zhang X, An T and Yang G 2025 Comput. Mater. Today 5 100020
[42] Liu Z, Zhuang Q, Tian F, Duan D, Song H, Zhang Z, Li F, Li H, Li D and Cui T 2021 Phys. Rev. Lett. 127 157002
[43] Wang Q, CuiW, XuW, Gao K, Hao J, Shi J, Liu H and Li Y 2024 Phys. Rev. B 110 134114
[44] Gao B, Gao P, Lu S, Lv J, Wang Y and Ma Y 2019 Sci. Bull. 64 301
[45] Wang H, Wang Y C, Lv J, Li Q, Zhang L J and Ma Y M 2016 Comp. Mater. Sci. 112 406
[46] Wang Y, Lv J, Zhu L, Lu S, Yin K, Li Q, Wang H, Zhang L and Ma Y 2015 J. Phys. Condens. Matter 27 203203
[47] Wang Y C, Lv J, Zhu L and Ma Y M 2012 Comput. Phys. Commun. 183 2063
[48] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[49] Miao M S, Zhang M L, Van Doren V E, Ladik J J and Mintmire J W 2000 J. Phys. Chem. A 104 6809
[50] Toulouse J and Savin A 2006 J. Mol. Struct.-Theochem 762 147
[51] Blöchl P E 1994 Phys. Rev. B 50 17953
[52] Giannozzi P, Baroni S, Bonini N, et al. 2009 J. Phys. Condens. Matter 21 395502
[53] Lv J, Wang Y, Zhu L and Ma Y 2011 Phys. Rev. Lett. 106 015503
[54] Pickard C J and Needs R J 2009 Phys. Rev. Lett. 102 146401
[55] Lundegaard L F, Marqués M, Stinton G, Ackland G J, Nelmes R J and McMahon M I 2009 Phys. Rev. B 80 020101
[56] Becke A D and Edgecombe K E 1990 J. Chem. Phys. 92 5397
[57] Bader R F 1990 Atoms in Molecules (Wiley Online Library)
[58] Christensen N and Novikov D 2001 Phys. Rev. Lett. 86 1861
[59] Allen P B and Dynes R C 1975 Phys. Rev. B 12 905
[60] He Y, Lu J, Wang X and Shi J J 2023 Phys. Rev. B 108 054515
[61] Yin Y, Chen F, Hu G, Zhao X, Yuan X and Ren J 2025 Phys. Rev. B 111 064519
[62] Guan Z, Cui T and Li D 2025 Phys. Rev. B 111 014516 |
| No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|
