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

Area of Science:

• Materials Science
• Condensed Matter Physics
• Quantum Chemistry

Background:

• Hydrogen-based materials are promising candidates for high-temperature superconductivity.
• Understanding the factors governing critical temperature (Tc) is crucial for material design.

Purpose of the Study:

• To identify key properties that enhance the critical temperature in hydrogen-based superconductors.
• To develop a predictive descriptor for critical temperature in these materials.

Main Methods:

• Analysis of structural and electronic properties of over 100 predicted hydrogen-based superconductors.
• Definition and validation of a new descriptor, the 'networking value'.
• Correlation analysis between material properties and predicted critical temperature.

Main Results:

• The capacity for creating an electronic bonding network is identified as key for enhancing critical temperature.
• A novel descriptor, the 'networking value', shows a strong correlation with critical temperature, outperforming other descriptors.
• The correlation is independent of bonding type, indicating broad applicability.
• A predictive model combining networking value, hydrogen fraction, and hydrogen's contribution to the density of states at the Fermi level achieves ~60 K accuracy.

Conclusions:

• The networking value provides a powerful tool for screening new superconducting compounds.
• This research deepens the understanding of chemical and physical properties governing hydrogen-based superconductors.
• Clear pathways are established for the chemical engineering of critical temperatures in these materials.