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Superconductors hold immense importance in many fields of current technology, including power transmission, medical imaging, high-sensitivity measurements, and more recently - quantum computing. However, despite more than 110 years have passed since the discovery of superconductivity, a universally applicable set of rules for designing superconducting materials remains elusive.

Recently a correlation between the occurrence of superconductivity and the presence of antibonding states at the Fermi level was found in several groups of materials (see eg. [1-3]). The phenomenon can be qualitatively understood as an unusual form of bonding optimization – relieving the electronic “stress” due to occupied antibonding states via an electronic structure “distortion”. Such a concept was previously proposed to rationalize the occurrence of itinerant ferromagnetism in intermetallic compounds [4].

I will present the results of chemical bonding analysis employing the molecular orbital theory and DFT-based bonding descriptors (eg. crystal orbital Hamilton population function – COHP) on several superconducting Heusler phases and endohedral cluster compounds [5,6]. I would also like to discuss the possibility of employing these methods to highlight new superconductor candidates.

[1] S. Gutowska et al., J. Phys. Chem. C. 127 (2023) 14402-14414
[2] X. Gui et al., Chem. Mater. 30 (2018) 6005-6013
[3] V.Y. Verchenko, A.A. Tsirlin, A.V. Shevelkov, Inorg. Chem. Front. 8 (2021) 1702-1709
[4] G.A. Landrum, R. Dronskowski, Angew. Chem. Int. Ed. 39 (2000) 1560-1585
[5] Z. Ryżyńska et al., Chem. Mater. 32 (2020) 3805-3812
[6] Z. Ryżyńska et al., J. Phys. Chem. C. 125 (2021) 11294-11299

The lecture will be in Polish, the slides will be in English.

Zoom information.