Speaker
Description
Real-space disorder through interstitial impurities, substitutional alloying, or vacancy ordering, is rarely treated on equal footing with the ideal crystal in ab initio studies of superconductivity. Yet the tools to do so exist: supercell-based electron-phonon calculations have reached a level of maturity where quantitative predictions for disordered systems are within reach, even at moderate computational cost [1-3].
In this talk, I will discuss what can already be learned from this approach, despite the inherent limitations in supercell size. Through examples spanning interstitially doped aluminum, transition-metal alloys, and carbides with vacancies, I will show that real-space disorder can modify superconducting properties through qualitatively distinct channels: phonon softening or local changes in electron-phonon matrix elements. I will argue that coupling is way more sensitive than the overall electronic disorder. with effects ranging from detrimental to strongly beneficial.
[1] PN Ferreira et al., Materials Today Physics 48, 101547, 2024
[2] A. Cucciari et al., Phys. Rev. B 110, L140502, 2024
[3] S. Di Cataldo et al., npj Computational Materials 12, 73 2026