Ab initio studies of copper hydrides under high pressure

doi:10.1007/s11467-019-0894-3

Front. Phys.

2019, Vol. 14

Issue (4) : 43601 https://doi.org/10.1007/s11467-019-0894-3

Research article

Ab initio studies of copper hydrides under high pressure

Xue-Hui Xiao, De-Fang Duan, Yan-Bin Ma, Hui Xie, Hao Song, Da Li, Fu-Bo Tian, Bing-Bing Liu, Hong-Yu Yu(

), Tian Cui(

)

State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China

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Abstract

The crystal structure, electronic structure, and superconductivity of copper hydrides at high pressure have been studied by ab initio calculation. Consistent with experimental report, results show that the predicted stoichiometry Cu₂H with the P-3m1 space group is stable above 16.8 GPa. The stoichiometry of CuH with the Fm-3m space group is predicted to be synthesized above 30 GPa, but it is metastable and dynamical instable up to 120 GPa. The electronic band calculations reveal that Cu₂H is a good metal at a stable pressure range, whereas CuH is an insulator. Moreover, the other hydrogenrich compounds CuH₂ and CuH₃ are thermodynamically and dynamically unstable, respectively. The calculated superconducting transition temperature (T _c) of Cu₂H at 40 GPa is 0.028 K by using the Allen-Dynes modified McMillan equation.

Keywords copper hydrides superconductivity density functional theory

Corresponding Author(s): Hong-Yu Yu,Tian Cui

Issue Date: 17 April 2019

Cite this article:

Xue-Hui Xiao,De-Fang Duan,Yan-Bin Ma, et al. Ab initio studies of copper hydrides under high pressure[J]. Front. Phys. , 2019, 14(4): 43601.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-019-0894-3
https://academic.hep.com.cn/fop/EN/Y2019/V14/I4/43601

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