Alternative Concept of One-Dimensional Superconductivity – Key Role of Defects Revealed by Quantum Chemical Calculations of Lead Apatite

Doped lead apatite has been recently reported to feature superconductivity at room temperature and ambient pressure, which may have huge impact on the progress of the humanity in general. The first principle calculations, aiming at understanding the reasons for such behavior, suggest that reduced form of undoped and copper-doped lead apatite contain one dimensional channels, which are free of ions, but with electrostatic potential inside providing conditions for unimpeded electron mobility, potentially leading to superconductivity. Key aspect is that channels are surrounded by lead cations, which generate the necessary electrostatic field but due to their high atomic mass have reduced mobility and do not block the channels even at ambient temperature. Our observations on the modeled structures allowed us to present an alternative concept for features, giving rise of the superconductivity based on chemical understanding of the structure and frontier orbital of the material.