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Electronic correlation effects and orbital density wave in the layered compound 1T-TaS2
Yu, Xiang-Long1,2,3; Liu, Da-Yong1; Quan, Ya-Min1; Wu, Jiansheng2; Lin, Hai-Qing4; Chang, Kai4,5; Zou, Liang-Jian1,6
2017-09-20
Source PublicationPHYSICAL REVIEW B
Volume96Issue:12
AbstractIn 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.
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
Funding OrganizationNational Natural Science Foundation of China(11474287 ; National Natural Science Foundation of China(11474287 ; 11534010 ; 11534010 ; 11574315 ; 11574315 ; 11604142) ; 11604142) ; National Natural Science Foundation of China(11474287 ; National Natural Science Foundation of China(11474287 ; 11534010 ; 11534010 ; 11574315 ; 11574315 ; 11604142) ; 11604142)
DOI10.1103/PhysRevB.96.125138
WOS KeywordDIMENSIONAL HUBBARD-MODEL ; TRANSITION-METAL DICHALCOGENIDES ; MOTT-INSULATING STATE ; INFINITE DIMENSIONS ; TRANSPORT-PROPERTIES ; DOPED 1T-TAS2 ; PHASE ; LOCALIZATION ; SUPERCONDUCTIVITY ; CONDUCTIVITY
Indexed BySCI
Language英语
Funding OrganizationNational Natural Science Foundation of China(11474287 ; National Natural Science Foundation of China(11474287 ; 11534010 ; 11534010 ; 11574315 ; 11574315 ; 11604142) ; 11604142) ; National Natural Science Foundation of China(11474287 ; National Natural Science Foundation of China(11474287 ; 11534010 ; 11534010 ; 11574315 ; 11574315 ; 11604142) ; 11604142)
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000411316800003
Citation statistics
Document Type期刊论文
Identifierhttp://ir.hfcas.ac.cn:8080/handle/334002/33737
Collection中科院固体物理研究所
Affiliation1.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
Recommended Citation
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).
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