Symmetry breaking induced insulating electronic state in Pb9Cu(PO4)6O

doi:10.1103/PhysRevB.108.L161101

IMR OpenIR

	Symmetry breaking induced insulating electronic state in Pb9Cu(PO4)6O
	Liu, Jiaxi 1,2; Yu, Tianye 1; Li, Jiangxu 1; Wang, Jiantao 1,2; Lai, Junwen 1,2; Sun, Yan 1; Chen, Xing-Qiu 1; Liu, Peitao 1
通讯作者	Li, Jiangxu(jxli15s@imr.ac.cn)
	2023-10-09
发表期刊	PHYSICAL REVIEW B
ISSN	2469-9950
卷号	108 期号:16 页码:6
摘要	The recent experimental claim of room-temperature ambient-pressure superconductivity in a Cu-doped lead -apatite (LK-99) has ignited substantial research interest in both experimental and theoretical domains. Previous density functional theory (DFT) calculations with the inclusion of an on-site Hubbard interaction U consistently predict the presence of flat bands crossing the Fermi level. This is in contrast to DFT plus dynamical mean-field theory (DMFT) calculations, which reveal the Mott insulating behavior for the stoichiometric Pb9Cu(PO4)6O compound. Nevertheless, the existing calculations are all based on the parent P63/m-Pb10(PO4)6O structure, which is argued to be not the ground-state structure. Here, we revisit the electronic structure of Pb9Cu(PO4)6O with the energetically more favorable P3 over bar structure, fully taking into account electronic symmetry breaking. We examine all possible configurations for Cu substituting the Pb sites. Our results show that the doped Cu atoms exhibit a preference for substituting the Pb2 sites rather than the Pb1 sites. In both cases, the calculated substitutional formation energies are large, indicating the difficulty in incorporating Cu at the Pb sites. We find that most of the structures with Cu at the Pb2 site tend to be insulating, while the structures with both Cu atoms at the Pb1 sites (except one configuration) are predicted to be metallic by DFT + U calculations. However, when accounting for the electronic symmetry breaking, some Cu-doped configurations previously predicted to be metallic (including the structure studied in previous DFT + U calculations) become insulating. Our work highlights the importance of symmetry breaking in obtaining a correct electronic state for Pb9Cu(PO4)6O, thereby reconciling previous DFT + U and DFT + DMFT calculations.
资助者	National Natural Science Foundation of China ; China Postdoctoral Science Foundation
DOI	10.1103/PhysRevB.108.L161101
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[52201030] ; China Postdoctoral Science Foundation[2022T150660] ; China Postdoctoral Science Foundation[2021M700152]
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:001089571400004
出版者	AMER PHYSICAL SOC
引用统计	被引频次：6[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/321006/177582
专题	中国科学院金属研究所
通讯作者	Li, Jiangxu
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	Liu, Jiaxi,Yu, Tianye,Li, Jiangxu,et al. Symmetry breaking induced insulating electronic state in Pb9Cu(PO4)6O[J]. PHYSICAL REVIEW B,2023,108(16):6.
APA	Liu, Jiaxi.,Yu, Tianye.,Li, Jiangxu.,Wang, Jiantao.,Lai, Junwen.,...&Liu, Peitao.(2023).Symmetry breaking induced insulating electronic state in Pb9Cu(PO4)6O.PHYSICAL REVIEW B,108(16),6.
MLA	Liu, Jiaxi,et al."Symmetry breaking induced insulating electronic state in Pb9Cu(PO4)6O".PHYSICAL REVIEW B 108.16(2023):6.