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Metallic transition metal dichalcogenides like tantalum diselenide (TaSe$_{2}$) exhibit exciting behaviors at low temperatures, including the emergence of charge density wave (CDW) states. In this work, density functional theory (DFT) is…
The layered transition metal dichalcogenides host a rich collection of charge density wave (CDW) phases in which both the conduction electrons and the atomic structure display translational symmetry breaking. Manipulating these complex…
Tantalum diselenide (TaSe$_{2}$) is a metallic transition metal dichalcogenide whose equilibrium structure and vibrational behavior strongly depends on temperature and thickness, including the emergence of charge density wave (CDW) states…
We study the coupling of light and the structural order parameter in the charge density wave (CDW) state of the layered transition-metal dichalcogenide, Tantalum Disulfide ($1T-\mathrm{TaS_2}$). Using time-dependent density functional…
Vertical charge order shapes the electronic properties in layered charge density wave (CDW) materials. Various stacking orders inevitably create nanoscale domains with distinct electronic structures inaccessible to bulk probes. Here, the…
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…
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…
Transition metal dichalcogenides are rich in their structural phases, e.g. 1T-TaS2 and 1T-TaSe2 form charge density wave (CDW) under low temperature with interesting and exotic properties. Here, we present a systematic study of different…
Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…
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…
The transition metal dichalcogenide 1T-TaS$_2$ is well known to harbor a rich variety of charge density wave (CDW) distortions which are correlated with underlying lattice atom modulations. The long range CDW phases extend throughout the…
The one-dimensional metallic states that appear at the zigzag edges of semiconducting two-dimensional transition metal di-chalcogenides (TMDCs) result from the intrinsic electric polarization in these materials, which for D$_{3h}$ symmetry…
Most metallic transition metal dichalcogenides undergo charge density wave (CDW) instabilities with similar or identical ordering vectors in bulk and in single layer, albeit with different critical temperatures. Metallic 1T-TiTe$_2$ is a…
Combination of low-dimensionality and electron correlation is vital for exotic quantum phenomena such as the Mott-insulating phase and high-temperature superconductivity. Transition-metal dichalcogenide (TMD) 1T-TaS2 has evoked great…
Here we report a comprehensive inelastic light scattering studies on 1T-TaS2 with different thickness. This compound is well known for its rich charge density wave phases. Along with that it has been one of the promising candidates for a…
The transition-metal dichalcogenide tantalum disulphide (1$T$-TaS$_2$) hosts a commensurate charge density wave (CCDW) at temperatures below 165~K where it also becomes insulating. The low temperature CCDW phase can be driven into a…
The charge-density-wave (CDW) phase is a macroscopic quantum state consisting of a periodic modulation of the electronic charge density accompanied by a periodic distortion of the atomic lattice in quasi-1D or layered 2D metallic crystals.…
Monolayer 1T-TaS$_2$ hosts a star-of-David charge-density wave (CDW) that stabilizes a low-temperature Mott-insulating state. Recent time-resolved spectroscopies indicate a coupling between the CDW amplitude mode and the electronic…
Charge density waves (CDW) and their concomitant periodic lattice distortions (PLD) govern the electronic properties in many layered transition-metal dichalcogenides. In particular, 1T-TaS2 undergoes a metal-to-insulator phase transition as…
We present first-principles calculations of the vibrational properties of the transition metal dichalcogenide 1T-TaS$_2$ for various thicknesses in the high-temperature (undistorted) phase and the low-temperature commensurate charge density…