Related papers: Cohesive energy, stability and structural transiti…
Order-disorder transitions are widely explored in various vortex structures in condensed matter physics, i.e., in the type-II superconductors and Bose-Einstein condensates. In this study, we have investigated the ordering of the polar…
By means of a variational approach we study the conditions under which a polyelectrolyte in a bad solvent will undergo a transition from a rod-like structure to a ``necklace'' structure in which the chain collapses into a series of globules…
We consider the motion of ballistic electrons within a superlattice miniband under the influence of an alternating electric field. We show that the interaction of electrons with the self-consistent electromagnetic field generated by the…
Electron-correlation effects on cohesive energy, lattice constant and bulk compressibility of rutile are calculated using an ab-initio scheme. A competition between the two groups of partially covalent Ti-O bonds is the reason that the…
A new quantitative theory for polyelectrolytes in salt free dilute solutions is developed. Depending on the electrostatic interaction strength, polyelectrolytes in solutions can undergo strong stretching (with polyelectrolyte dimension…
Nonlinear elastic responses of short and stiff polyelectrolytes are investigated by dynamic simulations on a single molecule level. When a polyelectrolyte condensate undergoes a mechanical unfolding, two types of force-extension curves,…
In this paper we analyze the structure, phase transitions and some transport properties of the vortex system when the external magnetic field lies parallel to the planes in layered superconductors. We show that experimental results for…
High-resolution thermal expansion measurements have been performed for exploring the mysterious "structureless transition" in (TMTTF)$_{2}$X (X = PF$_{6}$ and AsF$_{6}$), where charge ordering at $T_{CO}$ coincides with the onset of…
Interesting emergent behavior in quantum materials arises when the interaction of electrons with the lattice leads to partial localization and ordering of charge at low temperatures. The triangular lattice of some transition metal…
The association between polyelectrolytes (PEs) of the same size but opposite charge is systematically studied in terms of the potential of mean force (PMF) along their center-of-mass reaction coordinate via coarse-grained, implicit-solvent,…
The electronic properties of quarter-filled organic materials showing spin-Peierls transition are investigated theoretically. By studying the one-dimensional extended Peierls-Hubbard model analytically as well as numerically, we find that…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
Metal halide perovskites have shown great performance as solar energy materials, but their outstanding optoelectronic properties are paired with unusually strong anharmonic effects. It has been proposed that this intriguing combination of…
We address edge states and rich localization regimes available in the one-dimensional (1D) dynamically modulated superlattices, both theoretically and numerically. In contrast to conventional lattices with straight waveguides, the…
The interplay between electrostatic interactions and orientational correlations is studied for a model system of charged rods positioned on a chain, using Monte Carlo simulation techniques. It is shown that the coupling brings about the…
We applied the mean-field approach to a columnar bundle assembled by the parallel arrangement of stiff polyelectrolyte rods in a salt bath. The electrostatic potential can be divided into two regions: inside the bundle for condensed…
Aggregation of stiff polyelectrolytes in solution and angle- and distance-dependent potential of mean force between two like-charged rods are studied in the presence of 3-valent salt using molecular dynamics simulations. In the bulk…
Properties of (BaTiO$_3$)$_1$/(BaZrO$_3$)$_n$ ferroelectric superlattices (SLs) with $n = {}$1--7 grown in the [001] direction are calculated from first principles within the density functional theory. It is revealed that the…
Complexation of a long flexible polyelectrolyte (PE) molecule with oppositely charged spherical particles such as colloids, micelles, or globular proteins in a salty water solution is studied. PE binds spheres winding around them, while…
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…