环境压力下 Sc4H和Y4H超导电性的第一性原理研究

Superconductivity in Sc4H and Y4H under environmental stress studied by first principles

  • 摘要: 氢化物长期以来被认为是具有传统声子介导超导性的优异材料,为实现室温超导体提供了一条可靠的路径。本研究通过第一性原理计算,探讨了二元 Sc4H和Y4H 体系在环境压力下的结构稳定性及其超导特性。结果显示,在环境压力下,Pm-3m-Sc4H 和 Pm-3m-Y4H 均在费米能级处出现了范霍夫奇点,电子-声子耦合强度被显著增强,从而诱导产生了 1.76 K和2.20 K 的超导转变温度。本研究发现,有效抑制氢原子的振动频率在一定程度上可以达到降低氢化物理论合成压力的目的。环境压力下的超导材料 Pm-3m-Sc4H 和 Pm-3m-Y4H的发现,极大地丰富了环境压力下的超导材料种类,为后续氢化物超导材料的探索提供了理论依据。

     

    Abstract: Hydrides have long been considered excellent materials with traditional phonon-mediated superconductivity, providing a reliable path to room-temperature superconductors. In this study, the structural stability and superconducting properties of binary Sc4H and Y4H systems under ambient pressure were investigated by first principles calculations. The results show that both Pm-3m-Sc4H and Pm-3m-Y4H have van Hove singularities at Fermi level under ambient pressure, and the electron-phonon coupling intensities are significantly enhanced, resulting in superconducting transition temperatures of 1.76 K and 2.20 K. It is found that effectively suppressing the vibration frequency of hydrogen atom can reduce the theoretical synthesis pressure of hydride to a certain extent. The discovery of Pm-3m-Sc4H and Pm-3m-Y4H superconducting materials under environmental pressure greatly enriched the types of superconducting materials under environmental pressure, and provided a theoretical basis for the subsequent exploration of hydride superconducting materials.

     

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