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Pressure induced superconductivity and electronic structure properties of scandium hydrides using first principles calculations

机译：利用第一原理计算，压力诱导的超导和电子结构性能的氢化钪

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摘要

The electronic, vibrational and superconducting properties of scandium hydrides (ScH2 and ScH3) under pressure were studied using first-principles calculations. The results indicate that ScH2 and ScH3 are dynamically stable in the pressure ranges of 0-85 GPa and 46-80 GPa, respectively. The superconducting properties of ScH2 and ScH3 were investigated by employing Bardeen-Cooper-Schrieffer (BCS) theory, and this shows that the superconducting temperature of ScH2 initially increases exponentially and then reaches a maximum value of about 38.11 K at 30 GPa, while it remains constant under further compression. However, the superconducting behavior of ScH3 is not obvious under low pressure (P < 46 GPa), and it almost disappears under higher pressure, in agreement with experimental observations. Analysis of the energy band structures demonstrates that the distinct superconducting behaviors of ScH2 and ScH3 are related to the hybridization between the s-state of the H atom and the d-state of the Sc atom. The superconducting behavior of ScH2 follows the variation of the hybridization between the H-O-s state and Sc-d state, while for ScH3, it is found that there is no density of states observed for H-T or H-O when the pressure is above 46 GPa. Analysis of the electronic structure of ScH2 was also performed to allow for further comprehension of the metallic behavior of ScH2 under pressure. This work may offer help to understand the mechanism of pressure-induced superconductivity in metal-hydride systems.
机译：利用第一原理计算研究了压力下氢化钪（SCH2和SCH3）的电子，振动和超导性能。结果表明，SCH2和SCH3分别在0-85GPa和46-80GPa的压力范围内动态稳定。通过采用Bardeen-Cooper-Schrieffer（BCS）理论研究了SCH2和SCH3的超导性能，这表明SCH2的超导温度最初呈指数增加，然后在30GPa达到约38.11k的最大值，而仍然存在在进一步压缩下常数。然而，SCH3的超导行为在低压下不明显（P <46 GPA），并且在更高的压力下几乎消失，同意实验观察。能带结构的分析表明SCH2和SCH3的不同超导行为与H原子的S状态与SC原子的D-engy之间的杂交有关。 SCH2的超导行为遵循H-O-S状态和SC-D状态之间的杂交之间的变化，而对于SCH3，发现当压力高于46GPa时，对于H-T或H-O没有观察到的状态的密度。还进行了对SCH2的电子结构的分析，以便在压力下进一步理解Sch2的金属行为。这项工作可以有助于了解金属氢化物体系中的压力诱导的超导体机制。

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  • 来源
    《RSC Advances》 |2016年第85期|共8页
  • 作者

    Wei Yong-Kai; Yuan Jiao-Nan; Khan Faez Iqbal; Ji Guang-Fu; Gu Zhuo-Wei; Wei Dong-Qing;

  • 作者单位

    Henan Univ Technol Coll Sci Zhengzhou 450001 Peoples R China;

    Sichuan Univ Coll Phys Sci &

    Technol Chengdu 610065 Peoples R China;

    Henan Univ Technol Computat Sci Interdisciplinary Res Ctr Zhengzhou 450001 Peoples R China;

    Sichuan Univ Coll Phys Sci &

    Technol Chengdu 610065 Peoples R China;

    Sichuan Univ Coll Phys Sci &

    Technol Chengdu 610065 Peoples R China;

    Henan Univ Technol Computat Sci Interdisciplinary Res Ctr Zhengzhou 450001 Peoples R China;

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  • 正文语种 eng
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