First-principles study on the conventional superconductivity of N-doped <i>fcc</i>-LuH<sub>3</sub>

Huo Zihao; Duan Defang; Ma Tiancheng; Zhang Zihan; Jiang Qiwen; An Decheng; Song Hao; Tian Fubo; Cui Tian

doi:10.1063/5.0151844

Volume 8 Issue 3

May 2023

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Article Navigation > Matter and Radiation at Extremes > 2023 > 8(3): 038402

Huo Zihao, Duan Defang, Ma Tiancheng, Zhang Zihan, Jiang Qiwen, An Decheng, Song Hao, Tian Fubo, Cui Tian. First-principles study on the conventional superconductivity of N-doped fcc-LuH3[J]. Matter and Radiation at Extremes, 2023, 8(3): 038402. doi: 10.1063/5.0151844

Citation:

Huo Zihao, Duan Defang, Ma Tiancheng, Zhang Zihan, Jiang Qiwen, An Decheng, Song Hao, Tian Fubo, Cui Tian. First-principles study on the conventional superconductivity of N-doped fcc-LuH₃[J]. Matter and Radiation at Extremes, 2023, 8(3): 038402. doi: 10.1063/5.0151844

Citation:

Huo Zihao, Duan Defang, Ma Tiancheng, Zhang Zihan, Jiang Qiwen, An Decheng, Song Hao, Tian Fubo, Cui Tian. First-principles study on the conventional superconductivity of N-doped fcc-LuH₃[J]. Matter and Radiation at Extremes, 2023, 8(3): 038402. doi: 10.1063/5.0151844

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First-principles study on the conventional superconductivity of N-doped fcc-LuH₃

doi: 10.1063/5.0151844

Huo Zihao^1
,,
Duan Defang^{1
,
,
,},
Ma Tiancheng¹,
Zhang Zihan¹,
Jiang Qiwen¹,
An Decheng¹,
Song Hao²,
Tian Fubo^1
,,
Cui Tian^{1, 2
,
,}

1.
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
2.
Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China

More Information

Corresponding author: a)Authors to whom correspondence should be addressed: duandf@jlu.edu.cn and cuitian@nbu.edu.cn
Received Date: 2023-03-25
Accepted Date: 2023-04-17

Available Online: 2023-05-01

Publish Date: 2023-05-01

Abstract

Abstract

Recently, room-temperature superconductivity has been reported in a nitrogen-doped lutetium hydride at near-ambient pressure [Dasenbrock-Gammon et al., Nature 615 , 244 (2023)]. The superconducting properties might arise from Fm3̄m-LuH_3−δN_ε. Here, we systematically study the phase diagram of Lu–N–H at 1 GPa using first-principles calculations, and we do not find any thermodynamically stable ternary compounds. In addition, we calculate the dynamic stability and superconducting properties of N-doped Fm3̄m-LuH₃ using the virtual crystal approximation (VCA) and the supercell method. The R3m-Lu₂H₅N predicted using the supercell method could be dynamically stable at 50 GPa, with a T_c of 27 K. According to the VCA method, the highest T_c is 22 K, obtained with 1% N-doping at 30 GPa. Moreover, the doping of nitrogen atoms into Fm3̄m-LuH₃ slightly enhances T_c, but raises the dynamically stable pressure. Our theoretical results show that the T_c values of N-doped LuH₃ estimated using the Allen–Dynes-modified McMillan equation are much lower than room temperature.

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References(43)

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