• Matter and Radiation at Extremes
  • Vol. 8, Issue 3, 038402 (2023)
Zihao Huo1,*, Defang Duan1, Tiancheng Ma1, Zihan Zhang1..., Qiwen Jiang1, Decheng An1, Hao Song2, Fubo Tian1 and Tian Cui1,2|Show fewer author(s)
Author Affiliations
  • 1State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
  • 2Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China
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    DOI: 10.1063/5.0151844 Cite this Article
    Zihao Huo, Defang Duan, Tiancheng Ma, Zihan Zhang, Qiwen Jiang, Decheng An, Hao Song, Fubo Tian, Tian Cui. First-principles study on the conventional superconductivity of N-doped fcc-LuH3[J]. Matter and Radiation at Extremes, 2023, 8(3): 038402 Copy Citation Text show less

    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-LuH3-δNε. 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 Tc of 27 K. According to the VCA method, the highest Tc is 22 K, obtained with 1% N-doping at 30 GPa. Moreover, the doping of nitrogen atoms into Fm3̄m-LuH3 slightly enhances Tc, but raises the dynamically stable pressure. Our theoretical results show that the Tc values of N-doped LuH3 estimated using the Allen–Dynes-modified McMillan equation are much lower than room temperature.
    Hf=H(Lu4HmN12m)4H(LuH3)mH(N)+mH(H).

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