Pressure-stabilized Li2K electride with superconducting behavior

doi:10.1088/1674-1056/add009

中国物理B ›› 2025, Vol. 34 ›› Issue (9): 97405-097405.doi: 10.1088/1674-1056/add009

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

收稿日期:2025-02-04 修回日期:2025-04-20 接受日期:2025-04-24 出版日期:2025-08-21 发布日期:2025-09-03
通讯作者: Yang-Mei Chen E-mail:chenyangmei@jxust.edu.cn
基金资助:
superconductivity|high pressure|first-principles study|electride

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

Received:2025-02-04 Revised:2025-04-20 Accepted:2025-04-24 Online:2025-08-21 Published:2025-09-03
Contact: Yang-Mei Chen E-mail:chenyangmei@jxust.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: superconductivity, high pressure, first-principles study, electride

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.

Key words: superconductivity, high pressure, first-principles study, electride

中图分类号: (Superconducting materials other than cuprates)

74.70.-b

62.50.-p (High-pressure effects in solids and liquids) 63.20.dk (First-principles theory) 87.15.Zg (Phase transitions)

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[J]. 中国物理B, 2025, 34(9): 97405-097405.

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[J]. Chin. Phys. B, 2025, 34(9): 97405-097405.

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Pressure-stabilized Li₂K electride with superconducting behavior

Pressure-stabilized Li₂K electride with superconducting behavior

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