Effect of nitrogen doping and pressure on the stability of LuH3
Effect of nitrogen doping and pressure on the stability of LuH3
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DOI：
10.1103/physrevb.108.l020101
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发表时间：
2023-03
影响因子：
3.7
通讯作者：
Yang Sun;Feng Zhang;Shunqing Wu;V. Antropov;K. Ho
中科院分区：
文献类型：
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作者：
Yang Sun;Feng Zhang;Shunqing Wu;V. Antropov;K. Ho
关于氢含氮的氢化氮的近气超导性的报告激发了人们对该材料的极大兴趣（Dasenbrock-Gammon等人，2023年）。尽管其超导性仍然是一个争论的主题，但声称的立方相的结构仍然不确定。在这项工作中，我们研究了氮掺杂和压力对立方LUH3的能量和动态稳定性的影响。我们的发现表明，压力和氮掺杂都可以增强立方LUH3相的稳定性。我们提出了一个LU8H21N结构，该结构表现出稳定的声子，1 GPA时合理的热力学稳定性以及与实验数据相似的XRD模式。但是，我们不观察到这些晶体结构的区域中心声子模式中的电子音波耦合。
The report on the near-ambient superconductivity in a nitrogen-doped lutetium hydride has stimulated great interest in this material (Dasenbrock-Gammon et al. 2023). While its superconductivity is still a subject of debate, the structure of the claimed cubic phase remains uncertain. In this work, we study the effect of nitrogen doping and pressure on the energetic and dynamic stability of cubic LuH3. Our findings indicate that both pressure and nitrogen doping can enhance the stability of the cubic LuH3 phase. We propose a Lu8H21N structure that exhibits stable phonon, reasonable thermodynamic stability at 1 GPa, and a similar XRD pattern to the experimental data. However, we do not observe electron-phonon coupling in the zone-center phonon modes of these crystal structures.