First-principles study on the electronic structure of Pb10-xCux(PO4)6O ( x=0, 1)

doi:10.1016/j.jmst.2023.08.001

IMR OpenIR

	First-principles study on the electronic structure of Pb10-xCux(PO4)6O ( x=0, 1)
	Lai, Junwen 1,2; Li, Jiangxu 1; Liu, Peitao 1; Sun, Yan 1; Chen, Xing-Qiu 1
通讯作者	Liu, Peitao(ptliu@imr.ac.cn) ; Sun, Yan(sunyan@imr.ac.cn)
	2024-02-01
发表期刊	JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
ISSN	1005-0302
卷号	171 页码:66-70
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 implication, 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 Pb10(PO4)6O 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 future studies to investigate the role of unique electronic structures of LK-99 in its claimed superconducting properties.& COPY; 2023 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.
关键词	First-principles calculations Density functional theory Electronic structure Superconductivity Flat bands Strongly correlated electrons
DOI	10.1016/j.jmst.2023.08.001
收录类别	SCI
语种	英语
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:001064507600001
出版者	JOURNAL MATER SCI TECHNOL
引用统计	被引频次：28[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/179124
专题	中国科学院金属研究所
通讯作者	Liu, Peitao; Sun, Yan
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Lai, Junwen,Li, Jiangxu,Liu, Peitao,et al. First-principles study on the electronic structure of Pb10-xCux(PO4)6O ( x=0, 1)[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2024,171:66-70.
APA	Lai, Junwen,Li, Jiangxu,Liu, Peitao,Sun, Yan,&Chen, Xing-Qiu.(2024).First-principles study on the electronic structure of Pb10-xCux(PO4)6O ( x=0, 1).JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,171,66-70.
MLA	Lai, Junwen,et al."First-principles study on the electronic structure of Pb10-xCux(PO4)6O ( x=0, 1)".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 171(2024):66-70.