Related papers: Multiscale Simulations of Defect Dipole-Enhanced E…
In solids, charge polarity can one-to-one correspond to spin polarity phenomenologically, e.g. ferroelectricity/ferromagnetism, antiferroelectricity/antiferromagnetism, and even dipole-vortex/magnetic-vortex, but…
Artificial tuning of dielectric parameters can result from interface conductivity in polycrystalline materials. In ferroelectric single crystals, it was already shown that ferroelectric domain walls can be the source of such artificial…
We investigate the effect of polar Sr-O vacancy pairs on the electric polarization of SrMnO$_3$ (SMO) thin films using density functional theory (DFT) calculations. This is motivated by indications that ferroelectricity in complex oxides…
Shifting the point dipole from the center of a Stockmayer particle is a simple geometric modification that has been explored previously, yet its implications for liquid structure, dielectric response, and phase behavior remain incompletely…
A multiple-image method is developed to accurately calculate the electrostatic interaction between neutral dielectric particles and a uniformly charged dielectric substrate. The difference in dielectric constants between the particle and…
Dynamical properties of homogeneous Fermi-Fermi mixtures of dipolar and non-dipolar atoms are studied at zero temperature, where dipoles are polarized by an external field. We calculate the density-density correlation functions in a…
Heterointerfaces are ubiquitous in modern devices, found in technologies ranging from microelectronics to structural components for energy applications. Many of these emerging technologies are found in applications such as satellites,…
Materials with reduced dimensions have been shown to host a wide variety of exotic properties and novel quantum states that often defy textbook wisdom1-5. Ferroelectric polarization and metallicity are well-known examples of mutually…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
The coexistence of electric dipoles and itinerant electrons in a solid was postulated decades ago, before being experimentally established in several 'polar metals' during the last decade. Here, we report a concentration-driven…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
Ferroelectric materials can switch their polarization in response to an applied electric field. In this work, ferroelectricity at the single molecule level is proposed and investigated using density functional theory (DFT) calculations.…
The stress-driven motion of dislocations in crystalline solids, and thus the ensuing plastic deformation process, is greatly influenced by the presence or absence of various point-like defects such as precipitates or solute atoms. These…
We explore the interplay between ferroelectricity and metallicity, which are generally considered to be contra-indicated properties, in the prototypical ferroelectric barium titanate, BaTiO$_3$. Using first-principles density functional…
The statistical theory of the dipole flexoelectric (FE) polarization in liquid crystals is used to calculate the temperature dependence of order parameters, the elastic constants and the FE coefficients. Two systems with polar wedge-shaped…
The multiferroics are the materials, where single cell of a magnetically order crystal forms an electric dipole moment. We derive equation for the evolution of the macroscopic density of the electric dipole moment (polarization of the…
The detailed atomistic modeling of electrochemically deposited metal monolayers is challenging due to the complex structure of the metal-solution interface and the critical effects of surface elec- trification during electrode polarization.…
Polar discontinuities and structural changes at oxide interfaces can give rise to a large variety of electronic and ionic phenomena. Related effects have been intensively studied in epitaxial systems, including ferroelectric domain walls…
To gain some insight into electrochemical activity of dielectric colloids of technical and biomedical interest we investigate a model of dielectric nanosolution whose micro-constitution is dominated by dipolarions -- positively and…
In this paper we study the size effects of the ferroelectric nanotube phase diagrams and polar properties allowing for effective surface tension and depolarization field influence. The approximate analytical expression for the…