Crystal Structure and Superconducting Properties of LuThH10 at High Pressure
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摘要: 采用粒子群优化算法和第一性原理计算方法，系统地研究了高压下三元氢化物LuThH10的晶体结构、电子性质和超导性能，发现了LuThH10的热力学稳定的C2/m相和Cmmm相。谱函数和电声耦合计算结果表明：在200 GPa下，LuThH10的C2/m相和Cmmm相的超导转变温度分别为65.8和70.7 K；在300 GPa下，C2/m相的超导转变温度为60.0 K。进一步研究表明，氢原子在LuThH10的超导中起关键作用，高频氢原子的振动有助于提高超导转变温度。Abstract: Using particle swarm optimization and first-principles calculations, the crystal structures, electronic properties, and superconducting behavior of the ternary hydride LuThH10 under high pressure are investigated. Our study uncovers two thermodynamically stable phases with space group symmetries of C2/m and Cmmm. Spectral function and electron-phonon coupling calculations show superconducting transition temperatures (Tc) of 65.8 K and 70.7 K under 200 GPa for the C2/m and Cmmm phases of LuThH10, respectively. At 300 GPa, the Tc of the C2/m phase reaches 60.0 K. Further analysis reveals that the H atoms make critical contributions to the superconducting properties of LuThH10, by which the high-frequency vibration of the H atoms enhances Tc.
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Key words:
- hydride /
- high pressure /
- first principles /
- superconductivity
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图 2 LuThH10的C2/m相和Cmmm相的能带结构和态密度
Figure 2. Energy band and DOS for C2/m and Cmmm phases of LuThH10
图 3 高压下LuThH10 的C2/m相和Cmmm相的声子谱、声子态密度、谱函数和电声耦合常数
Figure 3. Phonon spectra, PHDOS, spectral functions and electroacoustic coupling constants for C2/m and Cmmm phases of LuThH10 under high pressures
表 1 LuThH10的C2/m相和Cmmm相在高压下的超导转变温度、声子频率的对数平均值和电声耦合常数
Table 1. Superconducting transition temperature, logarithmic average of phonon frequency, electroacoustic coupling constant for C2/m and Cmmm phases of LuThH10 at high pressures
Phase Pressure/GPa Tc/K $ {\omega }_{\rm{log}} $/K $ \lambda $ C2/m 200 65.8 778.752 1.248 Cmmm 200 70.7 837.101 1.256 C2/m 300 60.0 763.235 1.191 
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