Disrupted orbital order and the pseudo-gap in layered 1T-TaS${}_2$

Abstract

We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only show that DFT models with realistic assumptions about the orbital order perpendicular to the layers yield band structures which agree remarkably well with experiments. They also demonstrate that DFT correctly predicts the formation of an excitation pseudo-gap which is commonly attributed to Mott-Hubbard type electron-electron correlations. These results highlight the importance of interlayer interactions in layered transition metal dichalcogenides and serve as an intriguing example of how disorder within an electronic crystal can give rise to pseudo-gap features.

References in corpus (11)

• Direct observation of competition between superconductivity and charge density wave order in YBa2Cu3Oy
• Unfolding first-principles band structures
• Is 1T-TaS${}_2$ a 40 year old quantum spin liquid?
• Pseudogap and charge density waves in two dimensions
• A new high-temperature quantum spin liquid with polaron spins
• Dispersive charge density wave excitations and temperature dependent commensuration in Bi2Sr2CaCu2O8+δ
• 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${}_2$
• Gapless excitations in the ground state of 1T-TaS${}_2$
• The low-temperature highly correlated quantum phase in the charge-density-wave 1T-TaS_2 compound
• Quasi one-dimensional metallic band dispersion in the commensurate charge density wave of $1T$-TaS${}_2$

Cited by in corpus (62)

• Visualizing Exotic Orbital Texture in the Single-Layer Mott Insulator 1T-TaSe2
• Band insulator to Mott insulator transition in 1T-TaS${}_2$
• Collapse of layer dimerization in the photo-induced hidden state of 1T-TaS2
• Distinguishing a Mott Insulator from a Trivial Insulator with Atomic Adsorbates
• Emergent Honeycomb Network of Topological Excitations in Correlated Charge Density Wave
• Visualization of Chiral Electronic Structure and Anomalous Optical Response in a Material with Chiral Charge Density Waves
• Roles of the Narrow Electronic Band near the Fermi Level in 1T-TaS${}_2$-Related Layered Materials
• Preferential out-of-plane conduction and quasi-one-dimensional electronic states in layered 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${}_2$
• Identification of the Mott insulating CDW state in 1T-TaS${}_2$
• Mott versus hybridization gap in the low-temperature phase of $1T$-TaS${}_2$
• Out-of-plane transport of 1T-TaS2/graphene-based van der Waals heterostructures
• Direct Visualization of Trimerized States in 1T'-TaTe${}_2$
• Stable Flatbands, Topology, and Superconductivity of Magic Honeycomb Networks
• Coherent phonons and the interplay between charge density wave and Mott phases in 1$T$-TaSe${}_2$
• Inducing and tuning Kondo screening in a narrow-electronic-band system
• van der Waals heterostructures based on atomically-thin superconductors
• $\text{Ab initio}$ theory of magnetism in two-dimensional $1T$-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)
• Reconcile the Bulk Metallic and Surface Insulating state in 1T-TaSe${}_2$
• Probing quantum spin liquids with a quantum twisting microscope
• Deconfinement of Mott Localized Electrons into Topological and Spin-Orbit Coupled Dirac Fermions
• Fractionalization on the Surface: Is Type-II Terminated $1T$-TaS${}_2$ Surface an Anomalously Realized Spin Liquid?
• Stacking effect and Coulomb correlation in layered charge density wave phase of 1T-NbS2
• Large optical tunability from charge density waves in 1T-TaS${}_2$ under incoherent illumination
• Modified interlayer stacking and insulator to correlated-metal transition driven by uniaxial strain in 1$T$-TaS${}_2$
• Photo-induced charge dynamics in 1$T$-TaS${}_2$
• Doublon-like excitations and their phononic coupling in a Mott charge-density-wave system
• Structures of bulk hexagonal post-transition-metal chalcogenides from dispersion-corrected density-functional theory
• Charge density wave surface reconstruction in a van der Waals layered material
• Observation of a multitude of correlated states at the surface of bulk 1T-TaSe${}_2$ crystals
• The electric pulses induced multi-resistance states in the hysteresis temperature range of 1T-TaS2 and 1T-TaS1.6Se0.4
• Understanding the flat band in 1T-TaS2 using a rotated basis
• Charge-Neutral Electronic Excitations in Quantum Insulators
• Mobile Kink Solitons in a Van der Waals Charge-Density-Wave Layer
• Coexistence of interacting charge density waves in a layered semiconductor
• Effects of Structural Distortions on the Electronic Structure of T-type Transition Metal Dichalcogenides
• Nature of metallic and insulating domains in the CDW system 1T-TaSe2
• Distinguishing and controlling Mottness in 1T-TaS${}_2$ by ultrafast light
• Identification of soft modes across the commensurate-to-incommensurate charge density wave transition in 1$T$-TaSe${}_2$
• Multidimensional coherent spectroscopy of correlated lattice systems
• Lattice-Driven Chiral Charge Density Wave State in 1T-TaS${}_2$
• Interlayer Hopping between Surface Mott Insulator and Bulk Band Insulator in layered 1T-TaS_{2}
• Dynamic phase transition into a mixed-CDW state in 1$T$-TaS${}_2$ via a thermal quench
• Momentum-Resolved Fingerprint of Mottness in Layer-Dimerized Nb${}_3$Br${}_8$
• Hidden electronic phase in strained few-layer 1T-TaS2
• Unconventional orbital-charge density wave mechanism in transition metal dichalcogenide 1T-TaS2
• Behavior under magnetic field of resonance at the edge of the upper Hubbard band in 1T-TaS2
• Probing complex stacking in a layered material via electron-nuclear quadrupolar coupling
• Stacking of charge-density waves in 2H-NbSe${}_2$ bilayers
• Time-resolved photoemission and RIXS study of a site-selective Mott insulator
• Quantum Phases and Spin Liquid Properties of 1T-TaS2
• Uncovering the nature of transient and metastable non-equilibrium phases in 1$T$-TaS${}_2$
• Effect of Interlayer Stacking on the Electronic Properties of 1$T$-TaS${}_2$
• Topical review: the nature of the ground state and possibility of a quantum spin liquid in 1T metal dichalcogenides
• Interlayer coupling driven phase evolution in hyperbolic $1T$-TaS${}_2$
• Nonvolatile optical control of interlayer stacking order in 1T-TaS2
• Giant Optomechanical Coupling in the Charge Density Wave State of Tantalum Disulfide
• Ultrafast Electronic Structure Engineering in 1$T$-TaS${}_2$: Role of Doping and Amplitude Mode Dynamics
• Emergent quantum phenomena in two-dimensional 1T-TaS2
• Non-local optical response of a multi-phased quantum material