Using published data for four molecularly doped polymers, which exhibit flat plateaus on the time-of-flight transients, we compared theoretical curves with experimental ones. The numerical calculations as well as parameter values were based on the Gaussian disorder model. In no case were flat plateaus predicted to appear. According to theory carrier transit should proceed in the non-equilibrium regime. We saw close agreement for the transit times in weakly polar polymers even at high fields but only at elevated temperatures, while in highly polar polymers similar agreement occurred only at low fields. In addition, the Gaussian disorder model does not account for the current shape universality (regarding field variation) frequently observed experimentally in polar molecularly doped polymers.
In this paper, we formulate a field-theoretical model of dilute salt solutions of electrically neutral spherical colloid particles. Each colloid particle consists of a 'central' charge that is situated at the center and compensating peripheral charges (grafted to it) that are fixed or fluctuating relative to the central charge. In the framework of the random phase approximation, we obtain a general expression for electrostatic free energy of solution and analyze it for different limiting cases. In the limit of infinite number of peripheral charges, when they can be modelled as a continual charged cloud, we obtain an asymptotic behavior of the electrostatic potential of a point-like test charge in a salt colloid solution at long distances, demonstrating the crossover from its monotonic decrease to damped oscillations with a certain wavelength. We show that the obtained crossover is determined by certain Fisher-Widom line. For the same limiting case, we obtain an analytical expression for the electrostatic free energy of a salt-free solution. In the case of nonzero salt concentration, we obtain analytical relations for the electrostatic free energy in two limiting regimes. Namely, when the ionic concentration is much higher than the colloid concentration and the effective size of charge cloud is much bigger than the screening lengths that are attributed to the salt ions and the central charges of colloid particles. The proposed theory could be useful for theoretical description of the phase behavior of salt solutions of metal-organic complexes and polymeric stars.
The previously discovered features of the temperature behaviour of four-point spatial correlators allow us to study transitions to metastable states. Similar integral characteristics simultaneously study microscopic effects (vortex formation and clustering) and the effect of these phenomena on the thermodynamics of the whole system. It is shown that spatial and temporal behaviour of correlators in supercooled liquid samples determine the signs of the glass transition in a system before its relaxation. After the liquid sample is supercooled below a certain boundary, particle motion correlations on the coordination spheres sharply increases, similar to the situation in a crystal. The study was carried out using the EAM model of aluminium using the molecular dynamics method.
Physics of many-body systems where particles are restricted to move in two spatial dimensions is challenging and even controversial: On one hand, neither long-range order nor Bose condensation may appear in innite uniform 2D systems at nite temperature, on the other hand this does not prohibit super uidity or superconductivity. Moreover, 2D superconductors, such as cuprates, are among the systems with highest critical temperatures. Ultracold atoms are a platform for studying 2D physics. Uniquely to other physical systems, quantum statistics may be completely changed in an ultracold gas: an atomic Fermi gas may be smoothly crossed over into a gas of Bose molecules (or dimers) by tuning interatomic interactions. We review recent experiments where such crossover has been demonstrated as well as critical phenomena in the Fermi-to-Bose crossover. We also present simple theoretical models describing the gas at different points of the crossover and compare the data to these and more advanced models.
We calculate the current-phase relation of a planar Josephson junction with a ferromagnetic weak link located on top of a thin normal metal film. Following experimental observations we assume transparent superconductor–ferromagnet interfaces. This provides the best interlayer coupling and a low suppression of the superconducting correlations penetrating from the superconducting electrodes into the ferromagnetic layer. We show that this Josephson junction is a promising candidate for experimental ' junction realization.
In this Review, we present a critical analysis of various applications of the Flory-type theories to a theoretical description of the conformational behavior of single polymer chains in dilute polymer solutions under a few external stimuli. Different theoretical models of flexible polymer chains in the supercritical fluid are discussed and analysed. Different points of view on the conformational behavior of the polymer chain near the liquid–gas transition critical point of the solvent are presented. A theoretical description of the co-solvent-induced coilglobule transitions within the implicit-solvent-explicit-co-solvent models is discussed. Several explicit-solvent-explicit-co-solvent theoretical models of the coil-to-globule-to-coil transition of the polymer chain in a mixture of good solvents (co-nonsolvency) are analysed and compared with each other. Finally, a new theoretical model of the conformational behavior of the dielectric polymer chain under the external constant electric field in the dilute polymer solution with an explicit account for the many-body dipole correlations is discussed. The polymer chain collapse induced by many-body dipole correlations of monomers in the context of statistical thermodynamics of dielectric polymers is analysed.
We report results of an electron spin resonance (ESR) study of a spin-gap antiferromagnet (C4H12N2)(Cu2Cl6) (nicknamed PHCC) with chlorine ions partially substituted by bromine. We found that up to 10% of nominal doping the contribution of the random defects to the absorption spectra remains at about 0.1% per copper ion, which is almost the same as in the pure system. Instead, a particular kind of ESR absorption corresponding to gapless S = 1 triplets is observed at low temperatures in samples with high nominal bromine content x 5%. Increase of bromine concentration also leads to the systematic broadening of ESR absorption line, indicating reduction of the quasi-particles lifetime.
Electron spin resonance experiment reveals that non-magnetic bond doping of the spin-gap magnet (C4H12N2)Cu2Cl6 (abbreviated PHCC) results in the formation of S = 1 paramagnetic centers that dominate low-temperature ESR response. We have followed evolution of this signal with doping impurity content and have found that the concentraion of these centers is quadratic over the impurity content. We also observe coexistence of the ESR responses from these local centers and from delocalized triplet excitations over a certain temperature range.
We report on experimental studies of the surface plasmon-phonon polariton excitations in heavily doped GaAs epitaxial layers. Reflection and emission of radiation in the frequency range of 2–19 THz were investigated for samples with surface-relief grating, as well as for samples with planar surface. The reflectivity spectrum for p-polarized radiation measured for the sample with the surface-relief grating demonstrates a set of resonances attributed to excitations of different surface plasmon-phonon polariton modes. The observed resonances lie beyond the limits of the Reststrahlen band. Terahertz radiation emission from the samples was studied in nonequilibrium conditions under the pulsed electric field excitation. Two contributions to the spectral density of the terahertz radiation have been revealed, the first being due to bulk plasmon–phonon polaritons (PPhPs), while the second originating from the surface PPhPs. A field dependence of the effective temperature of the bulk PPhPs has been established. Polarization dependence of the terahertz radiation related to surface PPhPs has been experimentally examined for the first time.
Using the force-matching method we develop an interatomic potential that allows us to study the structure and properties of alpha-U, gamma-U and liquid uranium. The potential is fitted to the forces, energies and stresses obtained from ab initio calculations. The model gives a good comparison with the experimental and ab initio data for the lattice constants of alpha-U and gamma-U, the elastic constants, the room-temperature isotherm, the normal density isochore, the bond-angle distribution functions and the vacancy formation energies. The calculated melting line of uranium at pressures up to 80 GPa and the temperature of the alpha–gamma transition at 3 GPa agree well with the experimental phase diagram of uranium.
The present paper reports on the specific heat and magnetization of the YFe3(BO3)4 and ErFe3(BO3)4 single crystals. In both compounds, antiferromagnetic order of the iron spins evolves at TN = 38 K. The experimental data suggest that the magnetic moments are in the basal plane of the trigonal crystal for both compounds. In the magnetically ordered state the crystal is subdivided into three types of domains, the magnetic moments of the Fe3+ ions being aligned along the a axis within each domain. For ErFe3(BO3)4, two non-equivalent magnetic positions of the Er3+ ions in each domain are observed.
We report the results of experimental and theoretical studies of Eu-doped Bi2Se3 thin films with extremely inhomogeneous distribution of magnetic component. The obtained electron microscopy images suggest that Eu atoms are concentrated within platelet-like nanoinclusions. The number of inclusions grows with the increase in Eu content, x. Moreover, at relatively high x values, the stacks of platelets (inclusions located one under another) become rather frequent. A comparative analysis of magnetic properties of the films under study reveals no pronounced changes of their temperature dependence with the increase in x, which, however, leads to the decrease in the average magnetic moment per Eu atom. A theoretical analysis of different mechanisms contributing to a possible magnetic ordering in the Eu-doped films demonstrates that at small distances (i.e. within a platelet) a dominant contribution is related to the RKKY interaction via electrons in the bulk, while the ordering at inter-platelet distances is governed by magnetic dipole–dipole interaction. The latter implies the antiferromagnetic ordering within the stacks of platelets explaining a drop of per Eu atom. We employ the model of a metallic spin glass to estimate the transition temperature, characterising the interaction within the ensemble of randomly distributed magnetic platelets. This estimate gives satisfactory agreement with the experiment, even if we take into account a finite film thickness, thus, neglecting the interaction anisotropy and including only the antiferromagnetism related to the stacking. While the overall contribution of interface Dirac electrons is damped in the systems under study, we argue that the obtained results can be used for the investigation of ultrathin films with analogous impurity profile, where this contribution should be clearly pronounced.
Adsorption-induced deformation is a change in geometrical dimensions of an adsorbent material caused by gas or liquid adsorption on its surface. This phenomenon is universal and sensitive to adsorbent properties, which makes its prediction a challenging task. However, the pure academic interest is complemented by its importance in a number of engineering applications with porous materials characterization among them. Similar to classical adsorption-based characterization methods, the deformation-based ones rely on the quality of the underlying theoretical framework. This fact stimulates the recent development of qualitative and quantitative models toward the more detailed description of a solid material, e.g. account of non-convex and corrugated pores, calculations of adsorption stress in realistic three-dimension solid structures, the extension of the existing models to new geometries, etc. The present review focuses on the theoretical description of adsorption-induced deformation in micro and mesoporous materials. We are aiming to cover recent theoretical works describing the deformation of both ordered and disordered porous bodies.
In this paper, we simulate the nucleation and growth of crystalline nuclei in a molybdenum film cooled at different rates confined between two amorphous walls. We also compare the results for the wall-confined and wall-free systems. We apply the same methodology as in the work (Kirova and Pisarev 2019 J. Cryst. Growth 528 125266) which is based on reconstructing the probability density function for the largest crystalline nucleus in the system. The size of the nucleus and the asphericity parameter are considered as the reaction coordinates. We demonstrate that in both the free and confined systems there are two mechanisms of crystal growth: the attachment of atoms to the biggest crystal from the amorphous phase and the merging of the biggest crystal cluster with small ones (coalescence). We show that the attachment mechanism is dominant in the melt cooled down at a slower rate, and the mechanism gradually shifts to coalescence as cooling rate increases. We also observe the formation of long-lived crystal clusters and demonstrate that amorphous walls do not affect their geometric characteristics. However, system confined between walls demonstrates higher glass-forming ability.
There is a tacit assumption that multiband superconductors are essentially the same as multigap superconductors. More precisely, it is usually assumed that the number of excitation gaps in the single-particle energy spectrum of a uniform superconductor (i.e. number of peaks in the density of states of the superconducting electrons) determines the number of contributing bands in the corresponding superconducting model. Here we demonstrate that contrary to this widely accepted viewpoint, the superconducting magnetic properties are sensitive to the number of contributing bands even when the spectral gaps are degenerate and cannot be distinguished. In particular, we find that the crossover between superconductivity types I and II - the intertype regime - is strongly affected by the difference between characteristic lengths of multiple contributing condensates. The reason for this is that condensates with diverse characteristic lengths, when coexisting in one system, interfere constructively or destructively, which results in multi-condensate magnetic phenomena regardless of the presence/absence of the multigap spectrum of a superconducting multiband material.
In this paper we formulate a nonlocal density functional theory of inhomogeneous water. We model a water molecule as a couple of oppositely charged sites. The negatively charged sites interact with each other through the Lennard-Jones potential (steric and dispersion interactions), square-well potential (short-range specific interactions due to electron charge transfer), and Coulomb potential, whereas the positively charged sites interact with all types of sites by applying the Coulomb potential only. Taking into account the nonlocal packing effects via the fundamental measure theory (FMT), dispersion and specific interactions in the mean-field approximation, and electrostatic interactions at the many-body level through the random phase approximation, we describe the liquid-vapour interface. We demonstrate that our model without explicit account of the association of water molecules due to hydrogen bonding and with explicit account of the many-body electrostatic interactions at the many-body level is able to describe the liquid-vapour coexistence curve and the surface tension at the ambient pressures and temperatures. We obtain very good agreement with available in the literature MD simulation results for density profile of liquid-vapour interface at ambient state parameters. The formulated theory can be used as a theoretical background for describing of the capillary phenomena, occurring in micro-and mesoporous materials.
We present a nonlocal statistical field theory of a dilute electrolyte solution with a small additive of dipolar particles. We postulate that every dipolar particle is associated with an arbitrary probability distribution function (PDF) of distance between its charge centers. Using the standard Hubbard–Stratonovich transformation, we represent the configuration integral of the system in the functional integral form. We show that in the limit of a small permanent dipole moment, the functional in integrand exponent takes the well known form of the Poisson–Boltzmann–Langevin (PBL) functional. In the mean-field approximation we obtain a non-linear integro-differential equation with respect to the mean-field electrostatic potential, generalizing the PBL equation for the point-like dipoles obtained first by Abrashkin et al. We apply the obtained equation in its linearized form to derivation of the expressions for the mean-field electrostatic potential of the point-like test ion and its solvation free energy in salt-free solution, as well as in solution with salt ions. For the ‘Yukawa’-type PDF we obtain analytic relations for both the electrostatic potential and the solvation free energy of the point-like test ion. We obtain a general expression for the bulk electrostatic free energy of the solution within the Random phase approximation (RPA). For the salt-free solution of the dipolar particles for the Yukawa-type PDF we obtain an analytic relation for the electrostatic free energy, resulting in two limiting regimes. Finally, we analyze the limiting laws, following from the general relation for the electrostatic free energy of solution in presence of both the ions and the dipolar particles for the case of Yukawa-type PDF.