Related papers: Charge density wave and spin $1/2$ insulating stat…
We study the structural, electronic and vibrational properties of single-layer 1TNbSe$_2$ from first principles. Within the generalized gradient approximation, the 1T polytype is highly unstable with respect to the 2H. The DFT+U method…
The recently investigated $1T$-polymorph of monolayer NbSe$_2$ revealed an insulating behaviour suggesting a star-of-David phase with $\sqrt{13}\,\times\sqrt{13}$ periodicity associated with a Mott insulator, reminiscent of $1T$-TaS$_2$. In…
Using ab-initio calculations we reveal the nature of the insulating phase recently found experimentally in monolayer 1T-NbSe$_2$. We find soft phonon modes in a large parts of the Brillouin zone indicating the strong-coupling nature of a…
The properties of 2D materials are strongly influenced by their substrate, leading to a variety of "proximity effects" like screening, charge transfer, and hybridization. Surprisingly, there is a dearth of theoretical studies on these…
In the present work, we study the magnetic properties of the NbS2 monolayer by first-principles calculations. The transition metal dichalcogenides (TMDC) are a family of laminar materials presenting exciting properties such as charge…
Layered transition metal dichalcogenide 1T-NbSe_2 is a good candidate to explore the charge density wave (CDW) and Mott physics. However, the effects of stacking orders and interlayer coupling in CDW 1T-NbSe_2 are still less explored and…
Monolayer group-V transition metal dichalcogenides in their 1T phase have recently emerged as a platform to investigate rich phases of matter, such as spin liquid and ferromagnetism, resulting from strong electron correlations. Although 1T…
Using ab initio methods based on density functional theory, the electronic and magnetic structure of layered hexagonal NbSe$_{2}$ is studied. In the case of single-layer NbSe$_{2}$ it is found that, for all the functionals considered, the…
1T-transition metal dichalcogenides (TMD) have been an exciting platform for exploring the intertwinement of charge density waves and strong correlation phenomena. While the David star structure has been conventionally considered as the…
Among Transition Metal Dichalcogenides (TMD), NbS$_2$ is often considered as the archetypal compound that does not have a Charge Density Wave (CDW) in any of its polytypes. By comparison, close iso-electronic compounds such as NbSe$_2$,…
At ambient pressure, bulk 2H-NbS$_2$ displays no charge density wave instability at odds with the isostructural and isoelectronic compounds 2H-NbSe$_2$, 2H-TaS$_2$ and 2H-TaSe$_2$, and in disagreement with harmonic calculations.…
Interplay between fermiology and electron correlation is crucial for realizing exotic quantum phases. Transition-metal dichalcogenide (TMD) 1T-TaS2 has sparked a tremendous attention owing to its unique Mott-insulating phase coexisting with…
Competition between collective states like charge density wave and superconductivity is played out in some of the transition metal dichalcogenides unencumbered by the spin degrees of freedom. Although 2H-NbSe$_2$ has received much less…
Charge-density-wave (CDW) instability and pressure-induced superconductivity in bulk 1T-NbS2 are predicted theoretically by first-principles calculations. We reveal a CDW instability towards the formation of a stable commensurate CDW order,…
Layered transition metal dichalcogenides (TMDs) are ideal systems for exploring the effects of dimensionality on correlated electronic phases such as charge density wave (CDW) order and superconductivity. In bulk NbSe2 a CDW sets in at TCDW…
We employ {\it{ab-initio}} calculations to investigate the charge density waves in single-layer NbSe$_2$, and we explore how they are affected by transition metal atoms. Our calculations reproduce the observed orthorhombic phase in…
The emergence of correlated phenomena arising from the combination of 1$\mathrm{T}$ and 1$\mathrm{H}$ van der Waals layers is the focus of intense research. Here, we synthesize a novel self-stacked 6$\mathrm{R}$ phase in NbSeTe, showing a…
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…
Two-dimensional layered transition metal dichalcogenide (TMDC) materials often exhibit exotic quantum matter phases due to the delicate coupling and competitions between the charge, lattice, orbital, and spin degrees of freedom.…
The layered transition metal dichalcogenide, TaSe2, exhibits rich electronic phenomena across its polymorphs, 1T, 2H, and 3R, largely driven by differences in atomic coordination and c-axis stacking. In the 1T phase, octahedral coordination…