Related papers: Electric displacement as the fundamental variable …
We show that in the presence of free charge carriers the definition of the frequency-dependent dielectric permittivity requires additional regularization. As an example, the dielectric permittivity of the Drude model is considered and its…
The static stress needed to depin a 2D edge dislocation, the lower dynamic stress needed to keep it moving, its velocity and displacement vector profile are calculated from first principles. We use a simplified discrete model whose far…
The power loss and electromagnetic energy density of a metamaterial consisting of arrays of wires and split-ring resonators (SRRs) are investigated. We show that a field energy density formula can be derived consistently from both the…
A theory of spin-polarized electron transport in ferromagnet/semiconductor heterostructures, based on a unified semiclassical description of ballistic and diffusive transport in semiconductor structures, is developed. The aim is to provide…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
In this work we establish a theory of Calculus based on the new concept of displacement. We develop all the concepts and results necessary to go from the definition to differential equations, starting with topology and measure and moving on…
We study the ground state of two-dimensional classical electron solids under the influence of modulation-doped impurities by using a simulated annealing molecular dynamics method. By changing the setback distance as a parameter, we find…
The use of floating bipolar electrodes in copper electro-winning cells represents an emerging technology that promises economic and operational impacts. This article presents a computational tool designed for the simulation and analysis of…
Ionic crystals play a central role in functional applications. Mesoscale descriptions of these crystals are based on the continuum polarization density field to represent the effective physics of charge distribution at the scale of the…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
We investigate an extension to the phase shift formalism for calculating one-loop determinants. This extension is motivated by requirements of the computation of Z-string quantum energies in D=3+1 dimensions. A subtlety that seems to imply…
This paper deals with the mathematical modelling of large strain electro-viscoelastic deformations in electro-active polymers. Energy dissipation is assumed to occur due to mechanical viscoelasticity of the polymer as well as due to…
An inhomogeneous electric field is used to study the deflection of a supersonic beam of water molecules. The deflection profiles show strong broadening accompanied by a small net displacement towards higher electric fields. The profiles are…
In this paper we present the complete derivation of the effective contour model for electrical discharges which appears as the asymptotic limit of the minimal streamer model for the propagation of electric discharges, when the electron…
Electrostatic theory preserves charges, but allows dipolar excitations. Elasticity theory preserves dipoles, but allows quadrupolar (Eshelby like) plastic events. Charged amorphous granular systems are interesting in their own right; here…
Based on recent advances in first-principles theory, we develop a general model of the band offset at metal/ferroelectric interfaces. We show that, depending on the polarization of the film, a pathological regime might occur where the…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
Using the mathematical theory of shape calculus as tool, we perform a rigorous investigation of the virtual work principle for the computation of electromagnetic forces in static settings. The main goal is to shed light on the widely held…
Recent studies highlight the scientific importance and broad application prospects of two-dimensional (2D) sliding ferroelectrics, which prevalently exhibit vertical polarization with suitable stackings. It is crucial to understand the…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…