The 1/4 occupied O atoms induced ultra-flatband and the one-dimensional channels in the Pb10−xCux(PO4)6O4 (x = 0, 0.5) crystal

Abstract

The search for room-temperature superconductors has been a long-standing goal in condensed matter physics. In this study, we investigate the electronic and geometric properties of lead apatite with and without Cu doping within the framework of the density functional theory. Based on our calculations, we found that without Cu doping, the lead apatite PPOO shows an insulator character with flatbands that straddle the Fermi level. Once we introduce O1 vacancies, the flatbands disappear. Furthermore, we analyze the effects of Cu doping on the crystal structure and the electronic band structure of the material PCPOO4. Our calculations reveal the presence of one-dimensional channels induced by fully occupied O1 atoms that are only 1/4 occupied in the literature, which may play a crucial role in the realization of room-temperature superconductivity. Based on our findings, we propose a possible solution to improve the quality of superconductivity by annealing the material in an oxygen atmosphere. These results contribute to a better understanding of the unusual properties of Cu-doped lead apatite PCPOO4 and will pave the way for further exploration of its potential as a room-temperature superconductor.