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The tunability and twist engineering of van der Waals materials enable the emergence of electronic states not present in individual monolayers. Among them, monolayer 1T-TaS$_2$ is a well-known Mott insulating system, whose star-of-David…
We investigate the interplay of the electron-electron and electron-phonon interactions in the electronic structure of an exotic insulating state in the layered dichalcogenide 1T-TaS2, where the charge-density-wave (CDW) order coexists with…
1T-TaS$_2$ undergoes successive phase transitions upon cooling and eventually enters an insulating state of mysterious origin. Some consider this state to be a band insulator with interlayer stacking order, yet others attribute it to Mott…
By means of $ab~initio$ computation schemes, we examine the low-energy electronic structure of monolayer TaS$_2$ in its low-temperature commensurate charge-density-wave structure. We estimate and take into account both local and non-local…
Layered van der Waals materials are exciting as they often host multiple, competing electronic phases. This article reports experimental observation of the co-existence of insulating and metallic phases deep within the commensurate charge…
In condensed matter physics, various mechanisms give rise to distinct insulating phases. The competition and interplay between these phases remain elusive, even for the seemingly most distinguishable band and Mott insulators. In multilayer…
Strong electron-electron interaction can induce Mott insulating state, which is believed to host unusual correlated phenomena such as quantum spin liquid when quantum fluctuation dominates and unconventional superconductivity through…
The recently observed superconductivity in twisted bilayer graphene emerges from insulating states believed to arise from electronic correlations. While there have been many proposals to explain the insulating behaviour, the…
1$T$-TaSe$_2$ is widely believed to host a Mott metal-insulator transition in the charge density wave (CDW) phase according to the spectroscopic observation of a band gap that extends across all momentum space. Previous investigations…
We calculate from first principles the electronic structure and optical properties of a number of transition metal dichalcogenide (TMD) bilayer heterostructures consisting of MoS2 layers sandwiched with WS2, MoSe2, MoTe2, BN, or graphene…
In an electronic system with various interactions intertwined, revealing the origin of its many-body ground state is challenging and a direct experimental way to verify the correlated nature of an insulator has been lacking. Here we…
If a material with an odd number of electrons per unit cell turns out to be insulating, Mott localisation may be invoked as an explanation. This is widely accepted for the layered compound 1T-TaS2, which has a low-temperature insulating…
This article reports a comparative study of bulk and surface properties in the transition metal dichalcogenide 1T-TaS$_2$. When heating the sample, the surface displays an intermediate insulating phase that persists for $\sim 10$ K on top…
Moir\'e superlattices of transitional metal dichalcogenides exhibit strong electron-electron interaction that has led to experimental observations of Mott insulators and generalized Wigner crystals. In this letter, we report direct…
Moir\'e superlattices have emerged as an exciting condensed-matter quantum simulator for exploring the exotic physics of strong electronic correlations. Notable progress has been witnessed, but such correlated states are achievable usually…
We investigate the low-temperature charge-density-wave (CDW) state of bulk TaS$_2$ with a fully self-consistent DFT+U approach, over which the controversy has remained unresolved regarding the out-of-plane metallic band. By examining the…
The interplay between electron-electron interactions and structural ordering can yield exceptionally rich correlated electronic phases. We have used scanning tunneling microscopy to investigate bulk 1T-TaSe2 and have uncovered surprisingly…
Electron-electron and electron-phonon interactions are two major driving forces that stabilize various charge-ordered phases of matter. The intricate interplay between the two give rises to a peculiar charge density wave (CDW) state, which…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
Using non-perturbative theoretical method, we address the problem of strong correlations in twisted bilayer-layer graphene at the magic angle. We concentrate on the solution without symmetry breaking, where conventional Mott insulating…