Related papers: Multiscale Simulations of Defect Dipole-Enhanced E…
A precise theoretical study of the electronic structure of heavy atom diatomic molecules is of key importance to interpret the experiments in the search for violation of time-reversal (T) and spatial-parity (P) symmetries of fundamental…
Electronic ferroelectricity represents a new paradigm where spontaneous symmetry breaking driven by electronic correlations, in contrast to traditional lattice-driven ferroelectricity, leads to the formation of electric dipoles. Despite the…
The origins of enhanced piezoelectric coupling along nonpolar crystallographic directions in ferroelectric BaTiO3 are investigated using in situ neutron spectroscopy. It is observed that an electric field applied away from the equilibrium…
Based on the two-step-switching model, the process of electromechanical poling of a ferroelectric ceramics is simulated. A difference of the remnant polarizations between two poling protocols (mechanical stress is applied before and after…
Ferroelectrics subject to suitable electric boundary conditions present a steady negative capacitance response. When the ferroelectric is in a heterostructure, this behavior yields a voltage amplification in the other elements, which…
The central goal of crystal engineering is to develop precise control over material function \emph{via} rational design of structure. A particularly successful realisation of this paradigm is the example of hybrid improper ferroelectricity…
Results of detailed investigations of stability of phases in substances with the small difference in the energies of the ferroelectric and the antiferroelectric types of dipole ordering are presented. It is shown that interaction of locally…
In simulations of metallic interfaces, a critical aspect of metallic behavior is missing from the some of the most widely used classical molecular dynamics force fields. We present a modification of the embedded atom method (EAM) which…
While defects are unavoidable in crystals and often detrimental to material performance, they can be a key ingredient for inducing functionalities when tailored. Here, we demonstrate that an A-site-deficient perovskite Y$_{1/3}$TaO$_3$…
This work unravels the atomic details of the interaction of solute atoms with nanoscale crystalline defects. The complexity of this phenomenon is elucidated through detailed atom probe tomographic investigations on epitaxially-strained,…
Dipolar Bose-Einstein condensates in triple-well potentials are well-suited model systems for periodic optical potentials with important contributions of the non-local and anisotropic dipole-dipole interaction, which show a variety of…
We use molecular dynamics simulations to understand the mechanisms of polarization switching in ferroelectric BaTiO$_3$ achieved with external electric field. For tetragonal and orthorhombic ferroelectric phases, we determine the switching…
The standard model of enhanced ionic conductivities in solid electrolyte heterostructures follows from a continuum mean-field description of defect distributions that makes no reference to crystalline structure. To examine ionic transport…
Crystallography typically studies collections of point particles whose interaction forces are the gradient of a potential. Lifting this assumption generically gives rise in the continuum limit to a form of elasticity with additional moduli…
Materials possessing long range ordering of magnetic spins or electric dipoles have been the focus of condensed matter research. Among them, ferri-systems with two sublattices of unequal/noncollinear spins or electric dipoles are expected…
The design of the interfacial bondings at metal-oxide interfaces yields exciting new phenomena and can be a route to sustain, and even promote, ferroelectricity at the nanoscale. We study the impact of these interfaces on the nature of the…
Ferroelectrics under suitable electric boundary conditions can present a negative capacitance response, whereby the total voltage drop across the ferroelectric opposes the externally applied bias. When the ferroelectric is in a…
We show that doping of hole charge carriers leads to formation of electric dipolar clusters in cuprates. They are created by many-body interactions between the dopant ion outside and holes inside the CuO planes. Because of the two-fold…
We investigate numerically the homogenized permittivities of composites made of low index dielectric inclusions in a ferroelectric matrix under a static electric field. A refined model is used to take into account the coupling between the…
Recently the Eu$_{0.5}$Ba$_{0.5}$TiO$_{3}$ solid was suggested as a promising candidate for experimental search of the electron electric dipole moment. To interpret the results of this experiment one should calculate the effective electric…