Structure and superconductivity of protactinium hydrides under high pressure

We systematically study the stability, crystal structure, electronic property, and superconductivity of protactinium hydride (PaHn) (n  =  1-9) at a pressure range of 1 atm to 300 GPa by using the first principle of density functional theory. PaHn compounds are very rich, featuring six stoichiometri...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2019-08, Vol.31 (31), p.315403-315403
Main Authors: Xiao, Xuehui, Duan, Defang, Xie, Hui, Shao, Ziji, Li, Da, Tian, Fubo, Song, Hao, Yu, Hongyu, Bao, Kuo, Cui, Tian
Format: Article
Language:English
Subjects:
high pressure
protactinium hydrides
superconductivity
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Summary:We systematically study the stability, crystal structure, electronic property, and superconductivity of protactinium hydride (PaHn) (n  =  1-9) at a pressure range of 1 atm to 300 GPa by using the first principle of density functional theory. PaHn compounds are very rich, featuring six stoichiometries, such as PaH, PaH3, PaH4, PaH5, PaH8 and PaH9. PaH8 possesses the highly symmetrical crystal structure Fm-3m with cubic H8 units, which is predicted to be thermodynamically stable above 32 GPa. This phase maintains a dynamically stable decompression at 10 GPa. Electron-phonon coupling (EPC) calculations show that Fm-3m-PaH8 exhibits high superconducting critical transition temperature (Tc) value of 79 K at 10 GPa due to a strong EPC and large logarithmic average frequency. The Tc values of Fm-3m-PaH8 decrease with increasing pressure. Interestingly, superconducting PaH8 appears at low pressure, prompting experimental research.
ISSN:0953-8984
1361-648X
DOI:10.1088/1361-648X/ab1d03