Three Dimensional Metallic and Two Dimensional Insulating Behavior in Tantalum Dichalcogenides

Abstract

Using density functional theory with added on-site interactions (DFT+U), we study the electronic structure of bulk, monolayer, and bilayer of the layered transition-metal dichalcogenide $1T-Ta{S}_2$. We show that a two-dimensional spin--$\frac{1}{2}$ Mott-phase exists for the monolayer in the charge-density wave state (CDW) and that such a phase is systematically destroyed by packing of the distorted layers leading to a one dimensional metal for bulk, CDW-distorted TaS${}_2$. The latter finding is in contrast with previous DMFT predictions --disagreement we explain by the weak effective interaction felt by the electrons in the CDW state. Experimental observations of insulating behavior may arise from disorder due to stacking faults.

5 pages, 3 figures

References in corpus (2)

• Two Dimensional Atomic Crystals
• Theoretical description of time-resolved pump/probe photoemission in TaS\_2: a single-band DFT+DMFT(NRG) study within the quasiequilibrium approximation

Cited by in corpus (74)

• Characterization of collective ground states in single-layer NbSe2
• Moiré heterostructures as a condensed matter quantum simulator
• Is 1T-TaS${}_2$ a 40 year old quantum spin liquid?
• Orbital textures and charge density waves in transition metal dichalcogenides
• A metallic mosaic phase and the origin of Mott insulating state in 1T-TaS2
• Visualizing Exotic Orbital Texture in the Single-Layer Mott Insulator 1T-TaSe2
• A new high-temperature quantum spin liquid with polaron spins
• Disrupted orbital order and the pseudo-gap in layered 1T-TaS${}_2$
• Atomic Lattice Disorder in Charge Density Wave Phases of Exfoliated Dichalcogenides (1T-TaS2)
• Spinon Fermi surface in a cluster Mott insulator model on a triangular lattice and possible application to 1T-TaS${}_2$
• Crystalline and electronic structure of single-layer TaS${}_2$
• Zone-center phonons of bulk, few-layer, and monolayer 1T-TaS${}_2$: Detection of the commensurate charge density wave phase through Raman scattering
• Gapless excitations in the ground state of 1T-TaS${}_2$
• Orbital-driven Mottness collapse in 1T-TaS2-xSex transition metal dichalcogenide
• The low-temperature highly correlated quantum phase in the charge-density-wave 1T-TaS_2 compound
• Correlated electronic states at domain walls of a Mott-charge-density-wave insulator 1T-TaS2
• Electronic correlations in monolayer VS${}_2$
• Phonon-assisted magnetic Mott-insulating state in the charge density wave phase of single-layer 1TNbSe2
• Interplay of electron-electron and electron-phonon interactions in the low temperature phase of 1T-TaS2
• Manipulating charge-density-wave in $1T$-TaS${}_2$ by charge carrier doping: A first-principles investigation
• Orbital density wave order and electronic correlation driven insulating 1T-TaS2 monolayer
• Strength of effective Coulomb interaction in two-dimensional transition-metal Halides MX${}_2$ and MX${}_3$ (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=Cl, Br, I)
• 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
• Distinct surface and bulk charge density waves in ultrathin 1T-TaS2
• Photoexcitation Induced Quantum Dynamics of Charge Density Wave and Emergence of a Collective Mode in 1T-TaS${}_2$
• Effect of Stacking Order on the Electronic State of 1T-TaS${}_2$
• Charge density wave instability and pressure-induced superconductivity in bulk 1T-NbS2
• Identification of the Mott insulating CDW state in 1T-TaS${}_2$
• Mott versus hybridization gap in the low-temperature phase of $1T$-TaS${}_2$
• Heterogeneous Ta-dichalcogenide bilayer: heavy fermions or doped Mott physics?
• Mottness collapse without metallisation in the domain walls of triangular-lattice Mott insulator 1T-TaS${}_2$
• Charge density wave and spin $1/2$ insulating state in single layer 1T-NbS${}_2$
• Electronic structure of single layer 1T-NbSe${}_2$: interplay of lattice distortions, non-local exchange, and Mott-Hubbard correlations
• Excitonic effects in two-dimensional TiSe${}_2$ from hybrid density functional theory
• Two-dimensional charge density wave TaX${}_2$ (X=S, Se, Te) from first principles
• Realization of metallic state in 1T-TaS2 with persisting long-range order of charge density wave
• Nonconventional screening of Coulomb interaction in two-dimensional semiconductors and metals: A comprehensive cRPA study of MX2 (M=Mo, W, Nb, Ta; X=S, Se, Te)
• Suppression of charge density wave phases in ultrathin 1T-TaS2
• Coupling between Charge, Lattice, Orbital, and Spin in a Charge Density Wave of 1$T$-TaS${}_2$
• Surface structure and stacking of the commensurate $\left(\sqrt{13}\times \sqrt{13}\right)$R13.9° charge density wave phase of 1T-TaS${}_2$(0001)
• $\text{Ab initio}$ theory of magnetism in two-dimensional $1T$-TaS${}_2$
• Reconcile the Bulk Metallic and Surface Insulating state in 1T-TaSe${}_2$
• Spin-orbit and exchange proximity couplings in graphene/1T-TaS${}_2$ heterostructure triggered by a charge density wave
• Deconfinement of Mott Localized Electrons into Topological and Spin-Orbit Coupled Dirac Fermions
• Stacking effect and Coulomb correlation in layered charge density wave phase of 1T-NbS2
• Probing charge density wave phases and the Mott transition in $1T$-TaS${}_2$ by inelastic light scattering
• Charge density wave surface reconstruction in a van der Waals layered material
• Theoretical description of pump/probe experiments in electron mediated charge-density-wave insulators
• Photo-induced charge dynamics in 1$T$-TaS${}_2$
• Observation of a multitude of correlated states at the surface of bulk 1T-TaSe${}_2$ crystals
• Revealing the Charge Density Wave Proximity Effect in Graphene on 1T-TaS${}_2$
• Understanding the flat band in 1T-TaS2 using a rotated basis
• Origin of Distinct Insulating Domains in the Layered Charge Density Wave Material 1T-TaS2
• Atomic arrangement of van der Waals heterostructures using X-ray scattering and crystal truncation rod analysis
• Engineering Interlayer Hybridization in Energy Space via Dipolar Overlayers
• Renormalization of the Mott gap by lattice entropy: The case of 1T-TaS2
• Distinguishing and controlling Mottness in 1T-TaS${}_2$ by ultrafast light
• Orbital textures and evolution of correlated insulating state in monolayer 1T phase transition metal dichalcogenides
• Unconventional orbital-charge density wave mechanism in transition metal dichalcogenide 1T-TaS2
• Interplay of broken symmetry and delocalized excitations in the insulating state of 1$T$-TaS${}_2$
• Probing complex stacking in a layered material via electron-nuclear quadrupolar coupling
• Stacking of charge-density waves in 2H-NbSe${}_2$ bilayers
• Ramp reversal memory in bulk crystals of 1T-TaS2
• Three-dimensional resistivity switching between correlated electronic states in 1T-TaS2
• Emergent Quantum Phenomena of Noncentrosymmetric Charge-Density Wave in 1T-Transition Metal Dichalcogenides
• Quantum Phases and Spin Liquid Properties of 1T-TaS2
• Two-dimensional charge order stabilized in clean polytype heterostructures
• Comment on "Identification of the Mott Insulating Charge Density Wave State in $1T$-TaS${}_2$"
• Topical review: the nature of the ground state and possibility of a quantum spin liquid in 1T metal dichalcogenides
• Dynamical control of Coulomb interactions and Hubbard bands in monolayer 1T-TaS${}_2$
• Toward nonthermal control of excited quantum materials: framework and investigations by ultrafast electron scattering and imaging
• Strongly Enhanced Charge-Density Waves and Correlated Insulating State in Atomically Thin 1$T$-TaS${}_2$