Chemical bonding analysis of superconducting materials

A correlation has recently been observed between the occurrence of superconductivity and the presence of antibonding states at the Fermi level across several classes of materials. This phenomenon can be qualitatively understood as an unconventional form of bonding optimization, where the system alleviates the electronic “stress” caused by occupied antibonding states through an electronic structure distortion. A similar concept has previously been invoked to explain itinerant ferromagnetism in intermetallic compounds.

In this talk, I will present results from chemical bonding analyses based on molecular orbital theory and DFT-derived bonding descriptor: crystal orbital Hamilton population (COHP) function, applied to a series of superconducting Heusler phases, endohedral cluster compounds, and Laves phases. I will also discuss how these approaches can be utilized to identify and rationalize new candidate materials for superconductivity.