Mott versus hybridization gap in the low-temperature phase of $1T$-TaS${}_2$

Abstract

We compute the correlated electronic structure of stacked $1T$-TaS${}_2$ bilayers using the $GW$ + EDMFT method. Depending on the surface termination, the semi-infinite uncorrelated system is either band-insulating or exhibits a metallic surface state. For realistic values of the onsite and intersite interactions, a Mott gap opens in the surface state, but this gap is smaller than the gap originating from the bilayer structure. Our results are consistent with recent scanning tunneling spectroscopy measurements for different terminating layers, and with our own photoemission measurements, which indicate the coexistence of spatial regions with different gaps in the electronic spectrum.

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• Origin of Distinct Insulating Domains in the Layered Charge Density Wave Material 1T-TaS2
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• Distinguishing and controlling Mottness in 1T-TaS${}_2$ by ultrafast light
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• Multidimensional coherent spectroscopy of correlated lattice systems
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• Photo-induced insulator-metal transition in paramagnetic (V${}_{1-x}$Cr${}_x$)${}_2$O${}_3$
• Momentum-Resolved Fingerprint of Mottness in Layer-Dimerized Nb${}_3$Br${}_8$
• Interlayer Hopping between Surface Mott Insulator and Bulk Band Insulator in layered 1T-TaS_{2}
• Probing enhanced superconductivity in van der Waals polytypes of V${}_x$TaS${}_2$
• Behavior under magnetic field of resonance at the edge of the upper Hubbard band in 1T-TaS2
• Time-resolved photoemission and RIXS study of a site-selective Mott insulator
• Emergent Quantum Phenomena of Noncentrosymmetric Charge-Density Wave in 1T-Transition Metal Dichalcogenides
• 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
• Dynamical control of Coulomb interactions and Hubbard bands in monolayer 1T-TaS${}_2$
• Ultrafast Electronic Structure Engineering in 1$T$-TaS${}_2$: Role of Doping and Amplitude Mode Dynamics