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arXiv 2108.09437cond-mat.supr-con
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轻元素掺杂H $ {}_{3} $ S的超导电性

Superconductivity of Light-Elements Doped H$ {}_{3} $S

Hongyi Guan, Ying Sun, Hanyu Liu

摘要:

加压富氢化合物,可以看作是预压缩的金属氢,表现出高超导性,从而提供了一个可行的路线走向发现高温超导体。特别令人感兴趣的是寻找具有低稳定压力的高温超导体。在这项工作中,在低压下获得高温超导化合物的目的,我们试图研究掺杂的高温超导$ \mathrm{H_3S} $的超晶胞高达64个原子的第一原理电子结构模拟的影响。作为各种掺杂的结果,我们发现Na掺杂$ \mathrm{H_3S} $可以降低动态稳定压力40 GPa。结果还表明,P掺杂可以增强$ \mathrm{H_3S} $体系的超导电性,这与前人的计算结果一致。此外,我们的工作提出了一种方法,可以合理地估计超导临界温度($ T_{c} $)的化合物含有大量的原子,节省计算成本显着的大规模元素掺杂超导模拟。

英文摘要:

Pressurized hydrogen-rich compounds, which could be viewed as precompressed metallic hydrogen, exhibit high superconductivity, thereby providing a viable route toward the discovery of high-temperature superconductors. Of particular interest is to search for high-temperature superconductors with low stable pressure in terms of pressure-stabilized hydrides. In this work, with the aim of obtaining high-temperature superconducting compounds at low pressure, we attempt to study the doping effects for high-temperature superconductive $ \mathrm{H_3S} $ with supercells up to 64 atoms using first principle electronic structure simulations. As a result of various doping, we found that Na doping for $ \mathrm{H_3S} $ could lower the dynamically stable pressure by 40 GPa. The results also indicate P doping could enhance the superconductivity of $ \mathrm{H_3S} $ system, which is in agreement with previous calculations. Moreover, our work proposed an approach that could reasonably estimate the superconducting critical temperature ($ T_{c} $) of a compound containing a large number of atoms, saving the computational cost significantly for large-scale elements-doping superconductivity simulations.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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