| SPECIAL TOPIC — Structures and properties of materials under high pressure |
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Stable structures and superconductivity of Ca-As-H system under high pressure |
| Lanci Guo(郭兰慈), Qiyue Zhang(张启悦), Yuechen Guo(郭悦晨), Gang Chen(陈刚)†, and Jurong Zhang(张车荣)‡ |
| School of Physics and Electronics, Shandong Normal University, Jinan 250014, China |
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Abstract Obtaining room-temperature superconductors has long been a research hotspot in the field of condensed matter physics. Previous studies have shown that doping strategies can effectively enhance the superconducting properties of materials. In this work, we employed first-principles calculations combined with the particle swarm optimization method to explore the structural possibilities of the Ca-doped As-H ternary system and to calculate the electronic and superconducting properties of the newly identified structures. Two thermodynamically stable hydrides were found under high pressure. The $P$4/nmm-Ca$_{2}$AsH$_{4}$ phase remains thermodynamically stable within the pressure range of 90-200 GPa, while the Cc-Ca$_{2}$AsH$_{6}$ phase exhibits stability over a broader range of 79-200 GPa. Electron-phonon coupling analysis indicates that the superconducting critical temperatures ($T_{\rm c}$) of $P$4/nmm-Ca$_{2}$AsH$_{4}$ and Cc-Ca$_{2}$AsH$_{6}$ are 11 K and 16 K at 100 GPa, respectively. The incorporation of Ca significantly reduces the thermodynamic stability pressure of As-H compounds with higher hydrogen content, thereby improving their synthetic accessibility.
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Received: 09 June 2025
Revised: 08 August 2025
Accepted manuscript online: 29 August 2025
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PACS:
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74.62.Fj
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(Effects of pressure)
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74.20.Pq
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(Electronic structure calculations)
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74.25.Kc
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(Phonons)
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63.20.dk
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(First-principles theory)
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| Fund: This work was supported by the National Natural Science Foundation of China (Grant Nos. 12204280 and 12147135), the Natural Science Foundation of Shandong Province (Grant No. ZR202103010004), the China Postdoctoral Science Foundation (Certificate Nos. 2023T160396 and 2021M691980), and the Youth Innovation Team Plan of Colleges and Universities in Shandong Province (Grant No. 2023KJ350). |
Corresponding Authors:
Gang Chen, Jurong Zhang
E-mail: phdgchen@163.com;zjr@calypso.cn
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| About author: 2025-117401-251012.pdf |
Cite this article:
Lanci Guo(郭兰慈), Qiyue Zhang(张启悦), Yuechen Guo(郭悦晨), Gang Chen(陈刚), and Jurong Zhang(张车荣) Stable structures and superconductivity of Ca-As-H system under high pressure 2025 Chin. Phys. B 34 117401
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