Chemically Tuning Stability and Superconductivity of P-H Compounds.,The Journal of Physical Chemistry Letters

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Chemically Tuning Stability and Superconductivity of P-H Compounds.
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-01-22 , DOI: 10.1021/acs.jpclett.9b03856
Xue Li ₁ , Yu Xie ₁ , Ying Sun ₁ , Peihao Huang ₁ , Hanyu Liu _{1,

2} , Changfeng Chen ₃ , Yanming Ma _{1,

2}

Affiliation

Experimental evidence has revealed superconductivity with a critical temperature, Tc, around 100 K in compressed solid phosphine, but theoretical studies have hitherto found no stable structure in any binary P-H system, leaving the characterization of the new superconductor unsettled. Here we present the findings of an advanced structure search and first-principles calculations unveiling the effect of Li as an electron donor that stabilizes the crystal structure and produces robust phonon-mediated superconductivity in the resulting Li-P-H compounds in wide ranges of stoichiometry and pressure. We showcase a trigonal LiP2H14 phase that reaches Tc of 169 K at 230 GPa and then decreases with rising pressure, which can be remedied by substituting Li with Be or Na, which considerably enhances Tc. These findings highlight the intricate and effective chemical tuning of stabilizing the crystal structure and enhancing the superconductivity in a distinct class of ternary hydrides, opening new avenues for designing and optimizing new high-Tc hydride superconductors.

中文翻译：

PH化合物的化学调节稳定性和超导性。

实验证据表明，在压缩的固体磷化氢中，临界温度Tc为100 K左右时具有超导性，但理论研究迄今未发现任何二元PH体系中都存在稳定的结构，因此新超导体的特性尚未确定。在这里，我们介绍了高级结构搜索和第一性原理计算的发现，揭示了锂作为电子供体的作用，该电子供体稳定了晶体结构并在宽化学计量和压力范围内的最终Li-PH化合物中产生了稳固的声子介导的超导性。我们展示了一个三角形的LiP2H14相，它在230 GPa时达到169 K的Tc，然后随着压力的升高而减小，这可以通过用Be或Na代替Li来弥补，这大大提高了Tc。

更新日期：2020-01-23

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