Related papers: On micro-structural effects in dielectric mixtures
The general spin structure of the matrix element, taking into account the two--photon exchange contribution, for the elastic electron (positron) --deuteron scattering has been derived using general symmetry properties of the hadron…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
Scattering by an isolated defect embedded in a dielectric medium of two dimensional periodicity is of interest in many sub-fields of electrodynamics. Present approaches to compute this scattering rely either on the Born approximation and…
We investigate the AC conductivity of binary random impedance networks, with emphasis on its dependence on the ratio of the complex conductances of both phases. We propose an algorithm to determine the conductance of a finite network, in…
The recent development of multidimensional ultrafast spectroscopy techniques calls for the introduction of computational schemes that allow for the simulation of such experiments and the interpretation of the corresponding results from a…
The local structure study reveals important aspects of the physical properties, because it is closely related to the electronic structure. Standard crystallographic analysis based on a space group fails to observe disorder in the crystal…
The main purpose of this paper is to study the structure of the well-known non-iterative MUltiple SIgnal Classification (MUSIC) algorithm for identifying the shape of extended electromagnetic inclusions of small thickness located in a…
The magnetoelectric (ME) effects are caused by interactions of the electrical and magnetic subsystems in a solid. Among the applications of ME effects, there are methods of magnetic reversal under the influence of an electrostatic field and…
Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. Remarkably, these are revealed in one and two electron molecular systems if the realm of the nuclear charge is extended to be…
Interfaces remain one of the major issues in limiting the understanding and designing polymer nanocomposites due to their complexity and pivotal role in determining the ultimate composites properties. In this study, we take multi-walled…
As a complementary tool to laboratory experiments, discrete numerical simulation, applied to granular materials, provides valuable information on the grain and contact scale microstructure, thereby enabling one to better understand the…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
High-fidelity electron microscopy simulations required for quantitative crystal structure refinements face a fundamental challenge: while physical interactions are well-described theoretically, real-world experimental effects are…
Density functional theory (DFT) calculations are used to study the magnetic and ferroelectric properties of Sr$_{1-x}$Ba$_{x}$MnO$_3$, with focus on $x=0.5$, under isotropic volume expansion/compression and biaxial strain. Our results…
An attempt is made to bypass spectral analysis and fit internal coordinates of radicals directly to experimental liquid- and solid-state electron spin resonance (ESR) spectra. We take advantage of the recently introduced large-scale spin…
We study theoretically the influence of the underlying domain microstructure on the electromechanical properties of ferroelectrics. Our calculations are based on a continuum approach that incorporates the long-range elastic and…
Differential cross sections are computed for the title polar molecule using static interaction, exchange forces and correlation-polarisation effects as described in detail in the main text. The dipole effect is also reported via the dipole…
Traditional band theory of perfect crystalline solids often uses as input the structure deduced from diffraction experiments; when modeled by the minimal unit cell this often produces a spatially averaged model. The present study…
Granular dampers are systems used to attenuate undesired vibrations produced by mechanical devices. They consist of cavities filled by granular particles. In this work, we consider a granular damper filled with a binary mixture of…
A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…