Related papers: Structural stability and energy-gap modulation thr…
In this work lipid ordering phase changes arising in planar membrane bilayers is investigated both accounting for elas- ticity alone and for effective viscoelastic response of such assemblies. The mechanical response of such membranes is…
Semiconductors simultaneously possessing high carrier mobility, moderate bandgap, and ambient environment stability are so important for the modern industry, and Si-based semiconducting materials can match well with the previous silicon…
We have studied boron nitride monolayer and bilayer band structures. For bilayers, the ground state energies of the different five stackings are computed using DFT in order to determine the most stable configuration. Also, the interlayer…
Two-dimensional (2D) carbon materials have been intensively investigated because of their distinctive structural framework and electronic behaviors as alternatives in energy conversion and storage applications. This study proposes a novel…
During the synthesis of ultra-thin materials with hexagonal lattice structure Stone-Wales (SW) type of defects are quite likely to be formed and the existence of such topological defects in the graphene-like structures results in dramatical…
Semiconductor $p^+ - p^- - n - p^+ - n^{++}$ structures with large junction and contact areas are treated as 1 \times 2-dimensional active media, in which self-organized pattern formation can be expected. The local bistable behavior of the…
We have investigated the energetic stability and the electronic properties of metal-organic topological insulators bilayers (BLs), $(MC_4S_4)_3$-BL, with M=Ni and Pt, using first-principles calculations and tight-binding model. Our findings…
The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of $B$O$_6$ octahedra and $B$O$_4$ tetrahedra, viz., ordered arrangements of oxygen…
Spontaneous symmetry-breaking, where the ground state of a system has lower symmetry than the underlying Hamiltonian, is ubiquitous in physics. It leads to multiply-degenerate ground states, each with a different "broken" symmetry labeled…
Theoretical calculations of thermally activated decay of skyrmions in systems comprising several magnetic monolayers are presented, with a special focus on bilayer systems. Mechanisms of skyrmion collapse are identified and corresponding…
Self-oscillations are the result of an efficient mechanism generating periodic motion from a constant power source. In quantum devices, these oscillations may arise due to the interaction between single electron dynamics and mechanical…
We employ an ab-initio structure search algorithm to explore the configurational space of Bi in quasi two dimensions. A confinement potential restricts the movement of atoms within a pre-defined thickness during structure search…
Incorporating renewable energy sources into modern power grids has significantly decreased system inertia, which has raised concerns about power system vulnerability to disturbances and frequency instability. The conventional methods for…
The deposition of one silicon monolayer on Ag(111) gives rise to a set of superstructures depending on growth conditions. These superstructures are correlated to the epitaxy between the honeycomb structure of silicon (so called silicene)…
We use a tight binding approach and density functional theory calculations to study the band structure of graphene/hexagonal boron nitride bilayer system in the most stable configuration. We show that an electric field applied in the…
Despite the recent progress on two-dimensional multilayer materials (2DMM) with weak interlayer interactions, the investigation on 2DMM with strong interlayer interactions is far from its sufficiency. Here we report on first-principles…
The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…
Using a first-principles total energy methodology, we investigated the properties of graphene-like carbon mono and bilayers, functionalized with nitrogen and boron atoms. The resulting stable structures were explored in terms of their…
Twisted bilayer materials have attracted tremendous attention due to their unique and novel properties. Here, we derive a thermodynamic model for twisted bilayer graphene (tBLG) within the framework of the classical statistical mechanics,…
We have combined ab initio molecular dynamics with the intrinsic reaction coordinate in order to investigate the mechanisms of stability and pyrolysis of N$_{4}$-- N$_{120}$ fullerene-like nitrogen cages. The stability of the cages was…