The 1/4 occupied O atoms induced ultraflat band and the one dimensional channels in the Pb$_{10-x}$Cu$_{x}$(PO$_4$)$_{6}$O$_{4}$ (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 doped within the frame work of the density functional theory. Based on our calculations, we found that without the Cu doped the lead apatite shows an insulator character with flat bands straddle the Fermi level. Once we introduce the O1 vacancies, the flat bands disappear. Furthermore, we analyze the effects of Cu doping on the crystal structure and electronic band structure of the material. 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 and will pave the way for further exploration of its potential as a room-temperature superconductor.