Strong correlation between electronic bonding network and critical temperature in hydrogen-based superconductors

Francesco Belli, Trinidad Novoa, J. Contreras-García and Ion Errea ()
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Francesco Belli: Centro de Física de Materiales (CSIC-UPV/EHU)
Trinidad Novoa: Sorbonne Université CNRS
J. Contreras-García: Sorbonne Université CNRS
Ion Errea: Centro de Física de Materiales (CSIC-UPV/EHU)

Nature Communications, 2021, vol. 12, issue 1, 1-11

Abstract: Abstract 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.

Date: 2021
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DOI: 10.1038/s41467-021-25687-0

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