> Finally, the calculations presented here suggest that Cu substitution on the appropriate (Pb(1)) site displays many key characteristics for high-TC superconductivity, namely a particularly flat isolated d-manifold, and the potential presence of fluctuating magnetism, charge and phonons. However, substitution on the other Pb(2) does not appear to have such sought-after properties, despite being the lower-energy substitution site. This result hints to the synthesis challenge in obtaining Cu substituted on the appropriate site for obtaining a bulk superconducting sample.
https://arxiv.org/abs/2307.16892
Edit: Layperson summary from https://twitter.com/Andercot/status/1686215574177841152. It's crazy for the sim to not only be favorable towards SC, but also showing results that align with what the researchers proposed and what the replicators are experiencing (difficulty in synthesis).
> The simulations modeled what the original Korean authors proposed was happening to their material - where copper atoms were percolating into a crystal structure and replacing lead atoms, causing the crystal to strain slightly and contract by 0.5%. This unique structure was proposed to allow this amazing property.
> Lastly, these interesting conduction pathways only form when the copper atom percolates into the less likely location in the crystal lattice, or the 'higher energy' binding site. This means the material would be difficult to synthesize since only a small fraction of crystal gets its copper in just the right location.