Related papers: Electric displacement as the fundamental variable …
Within this work, we develop a phase-field description for simulating fractures in incompressible materials. Standard formulations are subject to volume-locking when the solid is (nearly) incompressible. We propose an approach that builds…
The manner in which electrolyte solutions respond to electric fields is crucial to understanding the behavior of these systems both at, and away from, equilibrium. The present formulation of linear response theory for such systems is…
Quantitative description of finite-temperature properties of displacive ferroelectrics, and in particular the critical behavior, is of fundamental importance to both theory and device design, going beyond the Landau-Ginzburg approach, which…
Frustration is a key driver of exotic quantum phases, yet its role in charge dynamics remains largely unexplored. We show that charge frustration - induced by electronic polarization effects - stabilizes unconventional insulating states in…
Our recent theory (Ref. 1) enables us to choose arbitrary quantities as the basic variables of the density functional theory. In this paper we apply it to several cases. In the case where the occupation matrix of localized orbitals is…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
The basic continuum model for polar fluids is deceptively simple. The free energy integral consists of four terms: The coupling of polarization to an external field, the electrostatic energy of the induced electric field interacting with…
The recent observation of a ferroelectric-like structural transition in metallic LiOsO$_3$ has generated a flurry of interest in the properties of polar metals. Such materials are thought to be rare because free electrons screen out the…
A flexoelectric peridynamic (PD) theory is proposed. Using the PD framework, the formulation introduces, perhaps for the first time, a nanoscale flexoelectric coupling that entails non-uniform strain in centrosymmetric dielectrics. This…
We present a perturbative method for calculating phonon properties of an insulator in the presence of a finite electric field. The starting point is a variational total-energy functional with a field-coupling term that represents the effect…
Flexoelectricity is characterised by the coupling of the gradient of the deformation and the electrical polarization in a dielectric material. A novel micromorphic approach is presented to accommodate the resulting higher-order gradient…
We develop a nonperturbative approach to the bulk polarization of crystalline electric insulators in $d\geq1$ dimensions. Formally, we define polarization via the response to background fluxes of both charge and lattice translation…
We study the interplay of structural and polar distortions in hexagonal YMnO3 and short-period PbTiO3/SrTiO3 superlattices by means of first-principles calculations at constrained electric displacement field D. We find that in YMnO3 the…
Spatially varying electric fields are prevalent throughout nature, such as in nanoporous materials and biological membranes, and technology, e.g, patterned electrodes and van der Waals heterostructures. While uniform fields cause free ions…
We are concerned with the mathematical modeling of the polarization process in ferroelectric media. We assume that this dissipative process is governed by two constitutive functions, which are the free energy function and the dissipation…
Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most…
Two-dimensional (2D) electronic materials are of significant technological interest due to their exceptional properties and broad applicability in engineering. The transition from nanoscale physics, that dictates their stable…
In this work, we present an explanation of the electric charge quantization based on a semi-classical model of electrostatic fields. We claim that in electrostatics, an electric charge must be equal to a rational multiple of the elementary…
The impact of an electric field on the electron localization problem is studied within the framework of a field-theoretic formulation. The investigation shows that the impact of the electric field on the localization corrections is governed…
Starting from a general classical model of many interacting particles we present a well defined step by step procedure to derive the continuum-mechanics equations of nonlinear elasticity theory with fluctuations which describe the…