التفاصيل البيبلوغرافية
| العنوان: |
First-principles study of high-pressure structural phase transition and superconductivity of YBeH8 |
| المؤلفون: |
Du, Jianhui, Jiang, Qiwen, Zhang, Zihan, Zhao, Wendi, Chen, Ling, Huo, ZiHao, Song, Hao, Tian, Fubo, Duan, Defang, Cui, Tian |
| المساهمون: |
National Natural Science Foundation of China, National Key Research and Development Program of China |
| المصدر: |
The Journal of Chemical Physics ; volume 160, issue 9 ; ISSN 0021-9606 1089-7690 |
| بيانات النشر: |
AIP Publishing |
| سنة النشر: |
2024 |
| مصطلحات موضوعية: |
Physical and Theoretical Chemistry, General Physics and Astronomy |
| الوصف: |
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 Fm3̄m, we found a monoclinic phase with P1̄ symmetry. Moreover, the P1̄ phase transforms to the Fm3̄m phase at ∼200 GPa with zero-point energy corrections. Interestingly, the P1̄ 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 Fm3̄m 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. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
English |
| DOI: |
10.1063/5.0195828 |
| DOI: |
10.1063/5.0195828/19713136/094116_1_5.0195828.pdf |
| الإتاحة: |
https://doi.org/10.1063/5.0195828Test |
| رقم الانضمام: |
edsbas.A522469E |
| قاعدة البيانات: |
BASE |
