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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 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…
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…
Using density functional theory with added on-site interactions (DFT+U), we study the electronic structure of bulk, monolayer, and bilayer of the layered transition-metal dichalcogenide $1T-TaS_2$. We show that a two-dimensional…
Multipolar magnetic phases in correlated insulators represent a great challenge for Density Functional Theory (DFT) due to the coexistence of intermingled interactions, typically spin-orbit coupling, crystal field and complex non-collinear…
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…
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…
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…
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…
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…
We present a combined density-functional theory and dynamical mean-field theory (DFT+DMFT) study of the full structural phase space of rutile-based vanadium dioxide (VO$_2$), including also the less studied M2 and T phases, using an…
We present a polarization-resolved, high-resolution Raman scattering study of the three consecutive charge density wave (CDW) regimes in $1T$-TaS$_2$ single crystals, supported by \textit{ab initio} calculations. Our analysis of the spectra…
Density-functional Theory (DFT) approaches have recently been used to judge the topological order of various materials despite its well-known band gap underestimation. Use of the more accurate quasi-particle GW approach reveals here few…
New theoretical proposals and experimental findings on transition metal dichalcogenide 1T-TaS$_2$ have revived interests in its possible Mott insulating state. We perform a comprehensive scanning tunneling microscopy and spectroscopy…
1T-TaS$_2$ is a cluster Mott insulator on the triangular lattice with 13 Ta atoms forming a star of David cluster as the unit cell. We derive a two dimensional XXZ spin-1/2 model with four-spin ring exchange term to describe the effective…
The commensurate charge-density-wave phase of the prototypical transition metal dichalcogenide $1T$-TaS$_2$ is investigated by temperature- and polarization-dependent infrared spectroscopy, revealing distinct charge dynamics parallel and…
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…
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…
In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as…
Uranium dioxide (UO$_2$) remains a formidable challenge for first-principles approaches, due to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, and crystal distortions. Here we use DFT+$U$ to explore UO$_2$…