Electronic correlation effects and orbital density wave in the layered compound 1T-TaS2

doi:10.1103/PhysRevB.96.125138

HFCAS OpenIR > 中科院固体物理研究所

	Electronic correlation effects and orbital density wave in the layered compound 1T-TaS2
	Yu, Xiang-Long 1,2,3; Liu, Da-Yong1 ; Quan, Ya-Min1 ; Wu, Jiansheng 2; Lin, Hai-Qing 4; Chang, Kai 4,5; Zou, Liang-Jian1,6
	2017-09-20
发表期刊	PHYSICAL REVIEW B
摘要	In this paper, we present the electronic structures and orbital-resolved electronic properties of structurally distorted 1T - TaS2 bulk and monolayer within density functional theory approaches. The relaxed commensurate-charge-density-wave (CCDW) structure shows that 13 Ta atoms condense into a star-of-David cluster, accompanied by a buckling of neighboring S planes. Through detailed analyses to the orbital characters near the Fermi level, we show that there exists an orbital-density-wave (ODW) order, which is predominantly contributed by Ta-5d(3z2-r2) orbital in the central Ta of the star-of-David cluster. We further demonstrate that the structural distortion, together with the Coulomb interaction, stabilizes the CCDW insulating ground state with an ODW order. The results obtained from dynamical mean-field theory confirm the role of the electronic correlation. Moreover, such an ODW ground state favors an intralayer ferromagnetic order in bulk and monolayer 1T - TaS2, and an interlayer antiferromagnetic order in bulk. We propose that 1T - TaS2 monolayer may pave new ways to study exciton physics, flat-band physics, and potential applications in luminescence.
文章类型	Article
WOS标题词	Science & Technology ; Physical Sciences
DOI	10.1103/PhysRevB.96.125138
关键词[WOS]	DIMENSIONAL HUBBARD-MODEL ; TRANSITION-METAL DICHALCOGENIDES ; MOTT-INSULATING STATE ; INFINITE DIMENSIONS ; TRANSPORT-PROPERTIES ; DOPED 1T-TAS2 ; PHASE ; LOCALIZATION ; SUPERCONDUCTIVITY ; CONDUCTIVITY
收录类别	SCI
语种	英语
项目资助者	National Natural Science Foundation of China(11474287 ; National Natural Science Foundation of China(11474287 ; National Natural Science Foundation of China(11474287 ; National Natural Science Foundation of China(11474287 ; National Natural Science Foundation of China(11474287 ; National Natural Science Foundation of China(11474287 ; National Natural Science Foundation of China(11474287 ; National Natural Science Foundation of China(11474287 ; 11534010 ; 11534010 ; 11534010 ; 11534010 ; 11534010 ; 11534010 ; 11534010 ; 11534010 ; 11574315 ; 11574315 ; 11574315 ; 11574315 ; 11574315 ; 11574315 ; 11574315 ; 11574315 ; 11604142) ; 11604142) ; 11604142) ; 11604142) ; 11604142) ; 11604142) ; 11604142) ; 11604142)
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000411316800003
引用统计	被引频次：32[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.hfcas.ac.cn:8080/handle/334002/33737
专题	中科院固体物理研究所
作者单位	1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China 2.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China 3.Wuhan Univ, Sch Phys & Technol, Wuhan 430072, Hubei, Peoples R China 4.Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China 5.Chinese Acad Sci, Inst Semicond, SKLSM, POB 912, Beijing 100083, Peoples R China 6.Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Yu, Xiang-Long,Liu, Da-Yong,Quan, Ya-Min,et al. Electronic correlation effects and orbital density wave in the layered compound 1T-TaS2[J]. PHYSICAL REVIEW B,2017,96(12).
APA	Yu, Xiang-Long.,Liu, Da-Yong.,Quan, Ya-Min.,Wu, Jiansheng.,Lin, Hai-Qing.,...&Zou, Liang-Jian.(2017).Electronic correlation effects and orbital density wave in the layered compound 1T-TaS2.PHYSICAL REVIEW B,96(12).
MLA	Yu, Xiang-Long,et al."Electronic correlation effects and orbital density wave in the layered compound 1T-TaS2".PHYSICAL REVIEW B 96.12(2017).