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Strong correlation between electronic bonding network and critical temperature in hydrogen-based superconductors
Nature Communications ( IF 14.7 ) Pub Date : 2021-09-16 , DOI: 10.1038/s41467-021-25687-0
Francesco Belli 1, 2 , Trinidad Novoa 3 , J Contreras-García 3 , Ion Errea 1, 2, 4
Affiliation  

By analyzing structural and electronic properties of more than a hundred predicted hydrogen-based superconductors, we determine that the capacity of creating an electronic bonding network between localized units is key to enhance the critical temperature in hydrogen-based superconductors. We define a magnitude named as the networking value, which correlates with the predicted critical temperature better than any other descriptor analyzed thus far. By classifying the studied compounds according to their bonding nature, we observe that such correlation is bonding-type independent, showing a broad scope and generality. Furthermore, combining the networking value with the hydrogen fraction in the system and the hydrogen contribution to the density of states at the Fermi level, we can predict the critical temperature of hydrogen-based compounds with an accuracy of about 60 K. Such correlation is useful to screen new superconducting compounds and offers a deeper understating of the chemical and physical properties of hydrogen-based superconductors, while setting clear paths for chemically engineering their critical temperatures.



中文翻译:

氢基超导体中电子键合网络与临界温度之间的强相关性

通过分析一百多个预测的氢基超导体的结构和电子特性,我们确定在局部单元之间创建电子键合网络的能力是提高氢基超导体临界温度的关键。我们定义了一个名为网络值的量级,它与预测的临界温度的相关性比迄今为止分析的任何其他描述符都要好。通过根据键合性质对研究的化合物进行分类,我们观察到这种相关性与键合类型无关,显示出广泛的范围和普遍性。此外,将网络值与系统中的氢分数以及氢对费米能级状态密度的贡献相结合,

更新日期:2021-09-16
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