Related papers: Stacking of charge-density waves in 2H-NbSe$_2$ bi…
Motivated by our previous work on bulk NbOX2 , where we have reported its high 1dielectric polarisation and finite piezoelectric response, this work extends to its 2D homo bilayer system to explore its potential for photocatalytic water…
The crystal structure of a material creates a periodic potential that electrons move through giving rise to the electronic band structure of the material. When two-dimensional materials are stacked, the twist angle between the layers…
Stationary waves in the condensate of electron-hole pairs in the $n-p$ bilayer system are studied. The system demonstrates the transition from a uniform (superfluid) to a nonuniform (supersolid) state. The precursor of this transition is…
In this paper, we systematically investigate the structural and electronic properties of twisted h-BN bilayers to understand the role of the twisting angle. Using first-principles methods with relaxation taken into account, we simulate h-BN…
The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination…
Building on [1], we examine a holographic model in which a U(1) symmetry and translational invariance are broken spontaneously at the same time. The symmetry breaking is realized through the St\"{u}ckelberg mechanism, and leads to a scalar…
1T-TaS$_2$ is a layered charge density wave (CDW) crystal exhibiting sharp phase transitions and associated resistance changes. These resistance steps could be exploited for information storage, underscoring the importance of controlling…
We study a family of globally smooth spatially varying two dimensional stacking textures in bilayer graphene. We find that the strain-minimizing stacking patterns connecting inequivalent ground states with local $AB$ and $BA$ interlayer…
Monolayer NbSe$_2$ has recently been shown to be a 2-dimensional superconductor, with a competing charge-density wave (CDW) order. This work investigates the electronic structure of monolayer NbSe$_2$ based on first principles calculations,…
The geometric, electronic and magnetic properties of silicene-related systems present the diversified phenomena through the first-principles calculations. The critical factors, the group-IV monoelements, buckled/planar structures, stacking…
Vanadium disulfide (VS_{2}) attracts elevated interests for its charge-density wave (CDW) phase transition, ferromagnetism, and catalytic reactivity, but the electronic structure of monolayer has not been well understood yet. Here we report…
Twisted multilayers of two-dimensional (2D) materials are an increasingly important platform for investigating quantum phases of matter, and in particular, strongly correlated electrons. The moir\'e pattern introduced by the relative twist…
Combining first-principles calculations and tight-binding Hamiltonians, we study the stack-dependent behaviour of electronic and topological properties of layered antiferromagnet MnBi$_2$Te$_4$. Lateral shift of top septuple-layer greatly…
We investigate electronic instabilities in 2H-TaS\textsubscript{2} and a self-intercalated variant, 2H$^\dagger$-Ta\textsubscript{1+$\delta$}S\textsubscript{2}. In conventional samples, which we determine to be slightly hole-doped, spectral…
According to electronic structure theory, bilayer graphene is expected to have anomalous electronic properties when it has long-period moir\'e patterns produced by small misalignments between its individual layer honeycomb lattices. We have…
The relative orientation (twist) of successive layers of stacked two-dimensional (2D) materials creates variations in the interlayer atomic registry. The variations often form a super lattice, called a moir\'e pattern, which can alter…
The large surface-to-volume ratio in atomically thin 2D materials allows to efficiently tune their properties through modifications of their environment. Artificial stacking of two monolayers into a bilayer leads to an overlap of…
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…
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…
We study electronic ordering instabilities of twisted bilayer graphene with $n=2$ electrons per supercell, where correlated insulator state and superconductivity are recently observed. Motivated by the Fermi surface nesting and the…