Ab Initio Calculation Principles Study of Crystal Structure and Superconducting Properties of Y-Si-H System under High Pressure
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摘要: 采用第一性原理计算方法，研究了三元氢化物Y-Si-H体系在高压下的晶体结构、电子性质及超导性质，发现了热力学稳定的YSiH7、YSiH9、YSi2H12和YSiH18，以及热力学亚稳的YSi2H13、YSi2H14和Y2SiH17。电子性质计算表明，YSiH7为绝缘体，YSi2H13为半导体，其余氢化物均具有金属特性。通过麦克米兰方程估算超导转变温度（Tc）发现，YSi2H12具有最高的Tc，在100 GPa下为43.5 K。YSi2H14的动力学稳定压力可降至40 GPa，Tc为23.8 K，是Y-Si二元化合物中最高Tc的2倍,说明在Y-Si体系中引入H原子可以有效地提高超导转变温度。Y2SiH17在100 GPa下的Tc为35.8 K。谱函数和电声耦合计算结果表明，在YSi2H14和Y2SiH17中除中频振动的H原子诱导超导外，低频振动的Y原子也起着重要作用。Abstract: Using first principles density functional theory calculations, the crystal structure, electronic properties, and superconductivity characteristics of the ternary hydride Y-Si-H system under high pressure were investigated. The study revealed the existence of thermodynamically stable phases, including YSiH7, YSiH9, YSi2H12, and YSiH18, and thermodynamically metastable phases, namely YSi2H13, YSi2H14, and Y2SiH17. Electronic properties calculations showed that YSiH7 is insulator and YSi2H13 is semiconductor, while the remaining hydrides exhibit metallic properties. Superconducting transition temperatures (Tc) were estimated using the McMillan equation, with YSi2H12 hosting the highest Tc of 43.5 K at 100 GPa. The dynamic stable pressure of YSi2H14 can be reduced to 40 GPa, and its Tc is 23.8 K which is twice the highest Tc among binary Y-Si compounds, indicating that introducing H atom into Y-Si system can effectively increase the superconducting transition temperature. Y2SiH17 exhibits a Tc of 35.8 K at 100 GPa. Spectral function and electron-phonon coupling calculations suggested that in YSi2H14 and Y2SiH17, in addition to the H-induced superconductivity from mid-frequency vibrations, low-frequency vibrations of Y also play a significant role for superconductivity.
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Key words:
- high pressure /
- hydride /
- first principles /
- structure prediction /
- superconductivity
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图 1 Y-Si-H体系在150 GPa压力下的热力学凸包图（红色实心点表示落在凸包上的热力学稳定的化合物，蓝色空心点表示偏离凸包15 meV/atom以内的亚稳化合物）
Figure 1. Thermodynamic convex hull diagram of Y-Si-H system under pressure of 150 GPa (The red solid points are represented as thermodynamically stable structures on the convex hull, and the blue hollow points are represented as metastable structures deviating from the convex hull within 15 meV/atom.)
图 2 预测的热力学稳定或亚稳的三元Y-Si-H化合物的晶体结构
Figure 2. Predicted crystal structure of thermodynamically stable or metastable ternary Y-Si-H compounds
图 3 计算的YSiH7、YSiH9、YSi2H12和YSiH18形成焓随压力的变化关系
Figure 3. Calculated formation enthalpies of YSiH7, YSiH9, YSi2H12 and YSiH18 as a function of pressure
图 4 计算的YSi2H13、YSi2H14和Y2SiH17的形成焓随压力的变化
Figure 4. Calculated formation enthalpies of YSi2H13, YSi2H14 and Y2SiH17 as a function of pressure
图 5 YSiH9、YSi2H12、YSi2H14、Y2SiH17在150 GPa压力下的能带结构和分波态密度
Figure 5. Band structure and discrete electron state density of (a) YSiH9, (b) YSi2H12, (c) YSi2H14, (d) Y2SiH17 under pressure of 150 GPa
图 6 YSiH18、YSiH7、YSi2H13在150 GPa压力下的能带结构和分波态密度
Figure 6. Band structure and discrete electron state density of YSiH18, YSiH7, YSi2H13 under pressure of 150 GPa
图 7 YSiH9、YSi2H12、YSi2H14、Y2SiH17分别在150、150、40和100 GPa下的声子谱、声子态密度、谱函数
$ {\alpha }^{2}F(\omega) $ 和电声耦合常数$ \lambda $ Figure 7. Phonon spectra, phonon state density, spectral function
$ {\alpha }^{2}F(\omega) $ , electroacoustic coupling and$ \lambda $ at 150, 150, 40 and 100 GPa of (a) YSiH9, (b) YSi2H12, (c) YSi2H14, (d) Y2SiH17, respectively表 1 Y-Si-H体系各结构在不同压力下的H原子的s轨道和Y原子的d轨道在费米面处的态密度（
$ {\mathit{N}}_{\rm{Ef}} $ ）、平均声子频率的对数（$ {\mathit{\omega }}_{\rm{log}} $ ）、电声耦合参数（$ \mathit{\lambda } $ ）和超导转温度（$T_{\mathrm{c}} $ ）Table 1. Density of state (
$ {\mathit{N}}_{\rm{Ef}} $ ) of the s orbital H and the d orbital Y at the Fermi surface, logarithm of average phonon frequency$ {\mathit{\omega }}_{\rm{log}} $ , electroacoustic coupling parameter$ \mathit{\lambda } $ , and superconducting transition temperature$T_{\mathrm{c}} $ for each structure of Y-Si-H system under different pressuresCompound Phase Pressure/GPa NEf /(states∙eV−1) $ {\mathit{\omega }}_{{\mathrm{{l}{o}{g}}}} $/K $ \mathit{\lambda } $ Tc/K s orbital of H d orbital of Y YSiH9 P21/m 150 0.15 0.50 951 0.60 15.3 YSiH18 P312 150 0.11 0.11 605 0.43 1.9 YSi2H12 C2/m 150 0.28 0.06 1117 0.68 28.4 YSi2H12 C2/m 100 0.32 0.07 954 0.87 43.5 YSi2H14 C2/m 150 0.10 0.31 842 0.55 9.7 YSi2H14 C2/m 100 0.09 0.33 776 0.58 11.5 YSi2H14 C2/m 40 0.10 0.44 419 0.97 23.8 Y2SiH17 P$\overline{\mathrm{4}} $m2 150 0.13 0.28 873 0.78 31.6 Y2SiH17 P$\overline{\mathrm{4}} $m2 100 0.13 0.30 694 0.92 35.8 
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