Related papers: Structural stability and energy-gap modulation thr…
We develop an accurate interlayer pairwise potential derived from the \textit{ab-initio} calculations and investigate the thermal transport of silicene bilayers within the framework of equilibrium molecular dynamics simulations. The…
Since the discovery of superconductive twisted bilayer graphene which initiated the field of twistronics, moir\'e systems have not ceased to exhibit fascinating properties. We demonstrate that in boron nitride twisted bilayers, for a given…
We report the first principle theory-based study of stability, electronic structure and optical properties of cluster assembled materials in various 1D, 2D and 3D nanostructures using a cage-like Cd9Te9 cluster as the super-atom. The bulk…
Two-dimensional (2D) crystals' edge structures not only influence their overall properties but also dictate their formation due to edge-mediated synthesis and etching processes. Edges must be carefully examined because they often display…
We study the stability of a Bose-Einstein condensate of harmonically trapped atoms with negative scattering length, specifically lithium 7. Our method is to solve the time-dependent nonlinear Schrodinger equation numerically. For an…
Possible dimerization patterns and electronic structures in fullerene tubules as the one-dimensional pi-conjugated systems are studied with the extended Su-Schrieffer-Heeger model. We assume various lattice geometries, including helical and…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
We study the stability of layered structures in a variational model for diblock copolymer-homopolymer blends. The main step consists of calculating the first and second derivative of a sharp-interface Ohta-Kawasaki energy for straight mono-…
The short-time stability of concentration profiles in coherent periodic multilayers consisting of two components with large miscibility gap is investigated by analysing stationary solutions of the Cahn-Hilliard diffusion equation. The…
We study how the electronic structure of the bilayer graphene (BLG) is changed by electric field and strain from {\it ab initio} density-functional calculations using the LMTO and the LAPW methods. Both hexagonal and Bernal stacked…
We show that skyrmions arising from compact five dimensional models have stable sizes. We numerically obtain the skyrmion configurations and calculate their size and energy. Although their size strongly depends on the magnitude of localized…
We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface, by virtue of density functional theory and tight-binding calculations.Our results show that the Dirac character of low energy…
Recent research showed that the rotational degree of freedom in stacking 2D materials yields great changes in the electronic properties. Here we focus on an often overlooked question: are twisted geometries stable and what defines their…
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 depends on the mechanism of hydrolyse and polycondensation in the case sol-gel process used to obtain hybrid polymers containing uniquely covalent bonds. We computed by a tight binding calculation taking into account…
The possible observations of Trojan-like extrasolar planets stimulate the deeper understanding of the stability behaviour of the co-orbital resonant motion. By using Hill's equations and the energy-rate method an analysis of the stability…
Using full potential density functional calculations within local density approximation (LDA), we report our investigation of the structural electronic properties of silicene (the graphene analogue of silicon), the strips of which has been…
Bilayer borophene has recently attracted much interest due to its outstanding mechanical and electronic properties. The interlayer interactions of these bilayers are reported differently in theoretical and experimental studies. Herein, we…
The two-dimensional (2D) IV-V semiconductors have attracted much attention due to their fascinating electronic and optical properties. In this work, we predicted three phases of silicon nitrides, denoted $\alpha$-Si$_{2}$N$_{2}$,…
Amphiphilic polymers in aqueous solutions can self-assemble to form bilayer membranes, and their elastic properties can be captured by the well-known Helfrich model involving several elastic constants. In this paper, we employ the…