Related papers: Low energy phases of bilayer Bi predicted by struc…
Twisted bilayers of two-dimensional materials have emerged as a highly tunable platform for studying broken symmetry phases. While most interest has been focused on emergent states in systems whose constituent monolayers do not feature…
We study the atomic structure of twisted bilayer graphene, with very small mismatch angles ($\theta \sim 0.28^0$), a topic of intense recent interest. We use simulations, in which we combine a recently presented semi-empirical potential for…
The structure optimization, phonon, and ab initio finite temperature molecular dynamics calculations have been performed to predict that bilayer silicene has stable structure with AB stacking geometry and is more favorable energetically to…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
In the present work, we discuss the phase structure of bilayer and monolayer phases in the (2+1)-dimensional defect field theory whose gravity dual is obtained by embedding D5/anti-D5 probe flavour branes in the singular conifold. We study…
The ability to control the properties of twisted bilayer transition metal dichalcogenides in situ makes them an ideal platform for investigating the interplay of strong correlations and geometric frustration. Of particular interest are the…
The recent experimental characterization of B80- via photoelectron spectroscopy stimulated renewed interest in exploring B80 clusters. Here, a D3h-symmetric B80 bilayer structure has been proposed using density functional theory…
Using first principles calculations, the energetic stability of two-dimensional (2D) binary compounds $XY$ is investigated, where $X$ and $Y$ indicate the metallic element from Li to Pb in the periodic table. Here, 1081 compounds in the…
Three new novel phases of carbon nitride (CN) bilayer, which are named as \alpha-C$_{2}$N$_{2}$, \beta-C$_{2}$N$_{2}$ and \gamma-C$_{4}$N$_{4}$, respectively, have been predicted in this paper. All of them are consisted of two CN sheets…
The relaxation of atomic positions to their optimal structural arrangement is crucial for understanding the emergence of new physical behavior in long scale superstructures in twisted bilayers of two-dimensional materials. The amount of…
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…
This work presents a theoretical study of the structural and electronic properties of bilayered silicon films under in-plane biaxial strain/stress using density functional theory. Atomic structures of the two-dimensional silicon films are…
We present a theoretical study of the low-energy physics of a quarter-hole-filled two-orbital bilayer Hubbard model motivated by transition-metal bilayer systems with strong orbital-selective interlayer hybridization. By explicitly treating…
In twisted bilayers of semiconducting transition metal dichalcogenides (TMDs), a combination of structural rippling and electronic coupling gives rise to periodic moir\'e potentials that can confine charged and neutral excitations. Here, we…
Group-V monolayer materials exhibit intriguing electronic and optical properties, influenced by their unique crystal symmetries and structural phases. In this work, we study arsenic monolayers, investigating their electronic and optical…
Using density functional theory, we explore the possibility of two monolayer monochalcogenides, namely, MoS and WS (buckled and puckered). Our results on cohesive energy and phonon dispersion predict that the buckled structures of both MoS…
Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…
Twisted heterostructures of van der Waals materials have received much attention for their many remarkable properties. Here, we present a comprehensive theory of the long-range ordered magnetic phases of twisted bilayer $\alpha$-RuCl$_3$…
The paramagnetic phase diagrams of the half-filled Hubbard model on a twisted bilayer square lattice are investigated using coherent potential approximation. Besides the conventional metallic, band insulating, and Mott insulating phases, we…
Moir\'e superlattices formed in two-dimensional semiconductor heterobilayers provide a new realization of Hubbard model physics in which the number of electrons per effective atom can be tuned at will. We report on an exact diagonalization…