Theoretical insight on the LK-99 material

Two recent preprints in physics archive (arXiv) have called the attention as they claim experimental evidence that a Cu-substituted apatite material (called LK-99) exhibits superconductivity at room temperature and pressure. If this proves to be true, LK-99 will be the holy grail of superconductors. In this work, we used Density-Functional Theory calculations to elucidate some key features of the electronic structure of LK-99. Although some aspects of our calculations are preliminary, we found that: i) in the ground state of the material the ferromagnetic and antiferromagnetic configurations are practically degenerated, ii) the material is metallic, iii) the Cu atoms seem to be hosts in the lattice with not covalent bonds to other atoms and supporting almost flat bands around the Fermi level, and iv) the electron-phonon coupling of these flat bands seems to be dramatically large