Orbital density wave order and electronic correlation driven insulating 1T-TaS2 monolayer

Abstract

We present the orbital resolved electronic properties of structurally distorted 1T-TaS2 monolayers. After optimizing the crystal structures, we obtain the lattice parameters and atomic positions in the star-of-David structure, and show the low-temperature band structures of distorted bulk are consistent with recent angle resolved photoemission spectroscopy (ARPES) data. We further clearly demonstrate that $5d$ electrons of Ta form ordered orbital-density-wave (ODW) state with dominant $5d_{3z^2-r^2}$ character in central Ta, driving the one-dimensional metallic state in paramagnetic bulk and half-filled insulator in monolayer. Meanwhile, the star-of-David distortion in monolayers favors charge density wave and the flat band stabilizes ferromagnetic density wave of Ta spins with the same wavevector of ODW 4/13 b_1+1/13 b2. We propose that $1$T-TaS${}_2$ monolayer may pave a new way to study the exciton physics, exciton-polaron coupling, and potential applications for its exciton luminescence.

5 pages, 5 figures

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Cited by in corpus (23)

• Visualizing Exotic Orbital Texture in the Single-Layer Mott Insulator 1T-TaSe2
• Mottness versus unit-cell doubling as the driver of the insulating state in 1T-TaS2
• Quasi one-dimensional metallic band dispersion in the commensurate charge density wave of $1T$-TaS${}_2$
• Charge-density-wave phase, mottness and ferromagnetism in monolayer $1T$-NbSe${}_2$
• Preferential out-of-plane conduction and quasi-one-dimensional electronic states in layered 1T-TaS2
• Charge density wave instability and pressure-induced superconductivity in bulk 1T-NbS2
• Two-dimensional charge density wave TaX${}_2$ (X=S, Se, Te) from first principles
• Chiral charge density waves induced by Ti-doping in 1T-TaS2
• Stacking effect and Coulomb correlation in layered charge density wave phase of 1T-NbS2
• Doublon bottleneck in the ultrafast relaxation dynamics of hot electrons in 1T-TaS_2
• Observation of a multitude of correlated states at the surface of bulk 1T-TaSe${}_2$ crystals
• Understanding the flat band in 1T-TaS2 using a rotated basis
• Revealing the hidden order in BaTi2As2O via nuclear magnetic resonance
• Interlayer Hopping between Surface Mott Insulator and Bulk Band Insulator in layered 1T-TaS_{2}
• Unconventional orbital-charge density wave mechanism in transition metal dichalcogenide 1T-TaS2
• Self-doped flat band and spin-triplet superconductivity in monolayer 1T-TaSe${}_{2-x}$Te${}_x$
• Comment on "Identification of the Mott Insulating Charge Density Wave State in $1T$-TaS${}_2$"
• Effect of Interlayer Stacking on the Electronic Properties of 1$T$-TaS${}_2$
• Kondo-Peierls transition with nonsymmorphic zone boundary gap formation
• Nanoscale Modulation of Flat Bands via Controllable Charge-Density-Waves Defects in 4Hb-TaS2
• Robust Orbital-Selective Flat Bands in Transition-Metal Oxychlorides
• Topical review: the nature of the ground state and possibility of a quantum spin liquid in 1T metal dichalcogenides
• Triplet resonating valence bond theory and transition metal chalcogenides