A fresh class of superconducting and hard pentaborides

Xie Hui; Wang Hong; Qin Fang; Han Wei; Wang Suxin; Wang Youchun; Tian Fubo; Duan Defang

doi:10.1063/5.0157250

Volume 8 Issue 5

Sep. 2023

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Xie Hui, Wang Hong, Qin Fang, Han Wei, Wang Suxin, Wang Youchun, Tian Fubo, Duan Defang. A fresh class of superconducting and hard pentaborides[J]. Matter and Radiation at Extremes, 2023, 8(5): 058404. doi: 10.1063/5.0157250

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Xie Hui, Wang Hong, Qin Fang, Han Wei, Wang Suxin, Wang Youchun, Tian Fubo, Duan Defang. A fresh class of superconducting and hard pentaborides[J]. Matter and Radiation at Extremes, 2023, 8(5): 058404. doi: 10.1063/5.0157250

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A fresh class of superconducting and hard pentaborides

doi: 10.1063/5.0157250

Xie Hui^{1
,
,
,},
Wang Hong^1
,,
Qin Fang¹,
Han Wei¹,
Wang Suxin¹,
Wang Youchun^{2
,
,},
Tian Fubo^3
,,
Duan Defang^{3
,
,}

1.
College of Physics and Electronic Engineering, Hebei Normal University for Nationalities, Chengde 067000, China
2.
College of Physics and Electronic Engineering, Linyi University, Linyi 276000, China
3.
College of Physics, Jilin University, Changchun 130012, China

More Information

Corresponding author: a)Authors to whom correspondence should be addressed: huixie@hbun.edu.cn; wangyouchun@lyu.edu.cn; and duandf@jlu.edu.cn
Received Date: 2023-05-06
Accepted Date: 2023-08-10

Available Online: 2023-09-01

Publish Date: 2023-09-01

Abstract

Abstract

On the basis of the current theoretical understanding of boron-based hard superconductors under ambient conditions, numerous studies have been conducted with the aim of developing superconducting materials with favorable mechanical properties using boron-rich compounds. In this paper, first-principles calculations reveal the existence of an unprecedented family of tetragonal pentaborides MB₅ (M = Na, K, Rb, Ca, Sr, Ba, Sc, and Y), comprising B₂₀ cages and centered metal atoms acting as stabilizers and electron donors to the boron sublattice. These compounds exhibit both superconductivity and high hardness, with the maximum superconducting transition temperature T_c of 18.6 K being achieved in RbB₅ and the peak Vickers hardness H_v of 35.1 GPa being achieved in KB₅ at 1 atm. The combination of these properties is particularly evident in KB₅, RbB₅, and BaB₅, with T_c values of ∼14.7, 18.6, and 16.3 K and H_v values of ∼35.1, 32.4, and 33.8 GPa, respectively. The results presented here reveal that pentaborides can provide a framework for exploring and designing novel superconducting materials with favorable hardness at achievable pressures and even under ambient conditions.

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References(52)

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