Related papers: New static structures in the strained carbon and b…
We proved earlier that in the strained monoatomic chains with Lennard-Jones potential there can exist an equilibrium static bi-structure, which corresponds to N - 1 equal short interatomic bonds and one long bond with inversion in its…
Nonlinear vibrations in strained monoatomic carbon chains are studied with the aid of ab initio methods based on the density functional theory. An unexpected phenomenon of structural transformation at the atomic level above a certain value…
In strained monoatomic chains with Lennard-Jones interactions, we revealed a stable static non-homogeneous structure appearing as a result of a certain phase transition. Positions of individual particles in this structure form an exact…
In this paper we report a theoretical study of the static dipole polarizability of two one-dimensional structures: (a) linear carbon chains C$_{n} (n=2-10)$ and (b) ladder-like planar boron chains B$_{n} (n=4-14)$. The polarizabilities of…
In this thesis we deal with the specific collective phenomena in condensed matter - striped-structures formation. Such structures are observed in different branches of condensed matter physics, like surface physics or physics of…
We consider longitudinal nonlinear atomic vibrations in uniformly strained carbon chains with the cumulene structure ($=C=C=)_{n}$. With the aid of ab initio simulations, based on the density functional theory, we have revealed the…
It has been proposed recently that 1D hybrid nanoobjects consisting of alternating double carbon chains and polycyclic carbon regions can be obtained from graphene nanoribbons of alternating width by electron irradiation. Here, based on…
Structural distortions in nano-materials can induce dramatic changes in their electronic properties. This situation is well manifested in graphene, a two-dimensional honeycomb structure of carbon atoms with only one atomic layer thickness.…
This study of elastic and plastic deformation of graphene, silicene, and boron nitride (BN) honeycomb nanoribbons under uniaxial tension determines their elastic constants and reveals interesting features. In the course of stretching in the…
The discovery of high-temperature superconductivity in bulk La$_3$Ni$_2$O$_7$ under high hydrostatic pressure and, more recently, biaxial compression in epitaxial thin films has ignited significant interest in understanding the interplay…
We study the existence and stability of multibreathers in Klein-Gordon chains with interactions that are not restricted to nearest neighbors. We provide a general framework where such long range effects can be taken into consideration for…
We report a theoretical study suggesting a novel type of electronic switching effect, driven by the geometrical reconstruction of nanoscale graphene-based junctions. We considered junction struc- tures which have alternative metastable…
We introduce a global optimization approach for binary clusters that for a given cluster size is able to directly search for the structure and composition that has the greatest stability. We apply this approach to binary Lennard-Jones…
A theoretical study of the structure formation observed very recently [Phys. Rev. Lett. 90, 128303 (2003)] in binary colloids is presented. In our model solely the dipole-dipole interaction of the particles is considered,…
Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…
We discover that a large family of [Pb$_2$F$_2$]- and [Bi$_2$O$_2$]-based mixed-anion materials with a litharge-type structural unit are highly polarizable layered semiconductors on the edge of ferroelectricity. First-principles…
Based on first-principles calculations we revealed fundamental properties of infinite and finite size monatomic chains of carbon atoms in equilibrium and under an applied strain. Distributions of bond lengths and magnetic moments at atomic…
First-principles calculations show that monatomic strings of carbon have high cohesive energy and axial strength, and exhibit stability even at high temperatures. Due to their flexibility and reactivity, carbon chains are suitable for…
Folded regions are commonly encountered in a number of hexagonal boron nitride (h-BN) based bulk and nanostructured materials. Two types of structural modifications occur in folded h-BN layers: local curvature at the folded edges and…
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic…