Related papers: Electric displacement as the fundamental variable …
In this paper, we propose a unified formalism, using Green's functions, to integrate out the electrons in an insulator under uniform electromagnetic fields. We derive a perturbative formula for the Green's function in the presence of…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
I define the fields that describe electrical macrostructure, and their rates of change, in terms of the microscopic charge density, electric field, electric potential, and their rates of change. To deduce these definitions, I lay some new…
The fundamental gap is a central quantity in the electronic structure of matter. Unfortunately, the fundamental gap is not generally equal to the Kohn-Sham gap of density functional theory (DFT), even in principle. The two gaps differ…
We present a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory. Our approach, contrary to previous ones, is not based on the perturbative expansion of the…
In this article, we motivate the detailed comparison of the physical properties of individual configurations of a ferroelectric solid solution as a means toward developing first principles models for these systems. We compare energies,…
The tractions that cells exert on a gel substrate from the observed displacements is an increasingly attractive and valuable information in biomedical experiments. The computation of these tractions requires in general the solution of an…
Polarons are composite quasiparticles formed by excess charges and the accompanying lattice distortions in solids, and play a critical role in transport, optical, and catalytic properties of semiconductors and insulators. The standard…
Density Functional Theory (DFT) calculations were used to evaluate polarity of group III nitrides, such as aluminum nitride (AlN), gallium nitride (GaN) and indium nitride (InN) providing physically sound quantitative measure of polarity of…
Based on the microscopic Maxwell equations, we develop a method of description of the electric field in a spontaneously polarized isotropic nonpolar dielectric. We find the solution for the electric field $\textbf{E}(\textbf{r})$ for…
We propose a protocol to model accurately the electromechanical behavior of dielectric elastomer membranes using experimental data of stress-stretch and voltage-stretch tests. We show how the relationship between electric displacement and…
We use density-functional theory with a Hubbard correction to investigate Ti-centered electron polarons at neutral PbO-centered $180^\circ$ domain walls in tetragonal PbTiO$_{3}$. The Hubbard parameter for Ti $3d$ states is determined using…
We derive a mixed-dimensional 3D-1D formulation of the electrostatic equation in two domains with different dielectric constants to compute, with an affordable computational cost, the electric field and potential in the relevant case of…
Electrostrictive materials exhibit a strain that is proportional to the square of the induced polarization. In linear dielectrics where the permittivity is constant, this electromechanical strain is also proportional to the square of the…
Electro-optic (EO) effects relate the change of optical constants by low-frequency electric fields. Thanks to the advent of Density Functional Perturbation Theory (DFPT), the EO properties of bulk three-dimensional (3D) materials can now be…
Study of the dephasing in electronic systems is not only important for probing the nature of their ground states, but also crucial to harnessing the quantum coherence for information processing. In contrast to well-studied conventional…
In the presence of a (time-dependent) macroscopic electric field the electron dynamics of dielectrics cannot be described by the time-dependent density only. We present a real-time formalism that has the density and the macroscopic…
The boundary-value problem for the perturbation of an electric potential by a homogeneous anisotropic dielectric sphere in vacuum was formulated. The total potential in the exterior region was expanded in series of radial polynomials and…
Various types of equilibrium processes involve electric fields. In some cases, the electrical energy appears to be negative (e.g. if the voltage is fixed by an external source). This paper explains how to derive the correct thermo-dynamic…
Electrical double layer (EDL) is formed when an electrode is in contact with an electrolyte solution, and is widely used in biophysics, electrochemistry, polymer solution and energy storage. Poisson-Boltzmann (PB) coupled equations provides…