1. First-principles study of high-pressure structural phase transition and superconductivity of YBeH8.
- Author
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Du, Jianhui, Jiang, Qiwen, Zhang, Zihan, Zhao, Wendi, Chen, Ling, Huo, ZiHao, Song, Hao, Tian, Fubo, Duan, Defang, and Cui, Tian
- Subjects
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PHASE transitions , *SUPERCONDUCTIVITY , *HIGH temperature superconductors , *FACE centered cubic structure , *GROUND state energy , *SUPERCONDUCTING transition temperature , *LIQUID nitrogen - Abstract
The theory-led prediction of LaBeH8, which has a high superconducting critical temperature (Tc) above liquid nitrogen under a pressure level below 1 Mbar, has been experimentally confirmed. YBeH8, which has a structural configuration similar to that of LaBeH8, has also been predicted to be a high-temperature superconductor at high pressure. In this study, we focus on the structural phase transition and superconductivity of YBeH8 under pressure by using first-principles calculations. Except for the known face-centered cubic phase of Fm 3 ̄ m, we found a monoclinic phase with P 1 ̄ symmetry. Moreover, the P 1 ̄ phase transforms to the Fm 3 ̄ m phase at ∼200 GPa with zero-point energy corrections. Interestingly, the P 1 ̄ phase undergoes a complex electronic phase transition from semiconductor to metal and then to superconducting states with a low Tc of 40 K at 200 GPa. The Fm 3 ̄ m phase exhibits a high Tc of 201 K at 200 GPa, and its Tc does not change significantly with pressure. When we combine the method using two coupling constants, λopt and λac, with first-principles calculations, λopt is mainly supplied by the Be–H alloy backbone, which accounts for about 85% of total λ and makes the greatest contribution to the high Tc. These insights not only contribute to a deeper understanding of the superconducting behavior of this ternary hydride but may also guide the experimental synthesis of hydrogen-rich compounds. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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