First-principles study on the electronic structure of Pb_(10−x)Cu_(x)(PO_(4))_(6)O(x=0,1)  

作　　者：Junwen Lai Jiangxu Li Peitao Liu Yan Sun Xing-Qiu Chen 

机构地区：[1]Shenyang National Laboratory for Materials Science,Institute of Metal Research,Chinese Academy of Sciences,Shenyang 110016,China [2]School of Materials Science and Engineering,University of Science and Technology of China,Shenyang 110016,China

出　　处：《Journal of Materials Science & Technology》2024年第4期66-70,共5页材料科学技术（英文版）

摘　　要：Recently,Lee et al.claimed the experimental discovery of room-temperature ambient-pressure super-conductivity in a Cu-doped lead-apatite(LK-99)(arXiv:2307.12008,arXiv:2307.12037).Remarkably,the claimed superconductivity can persist up to 400 K at ambient pressure.Despite the experimental im-plication,the electronic structure of LK-99 has not yet been studied.Here,we investigate the electronic structures of LK-99 and its parent compound using first-principles calculations,aiming to elucidate the doping effects of Cu.Our results reveal that the parent compound Pb_(10)(PO_(4))_(6)O is an insulator,while Cu doping induces an insulator-metal transition and thus volume contraction.The band structures of LK-99 around the Fermi level are featured by a half-filled flat band and a fully-occupied flat band.These two very flat bands arise from both the 2p orbitals of 1/4-occupied O atoms and the hybridization of the 3d orbitals of Cu with the 2p orbitals of its nearest-neighboring O atoms.Interestingly,we observe four van Hove singularities on these two flat bands.Furthermore,we show that the flat band structures can be tuned by including electronic correlation effects or by doping different elements.We find that among the considered doping elements(Ni,Cu,Zn,Ag,and Au),both Ni and Zn doping result in the gap opening,whereas Au exhibits doping effects more similar to Cu than Ag.Our work establishes a foundation for fu-ture studies to investigate the role of unique electronic structures of LK-99 in its claimed superconducting properties.

关 键 词：First-principles calculations Density functional theory Electronic structur e Superconductivity Flat bands Strongly correlated electrons 

分 类 号：TQ116.2[化学工程—无机化工] TQ426