相关论文: A theory for the stabilization of polar crystal su…

The structure of polar liquids and electrolytic solutions, such as water and aqueous electrolytes, at interfaces underlies numerous phenomena in physics, chemistry, biology, and engineering. In this work, we develop a continuum theory that…

Ionic crystals, such as solid electrolytes and complex oxides, are central to modern technologies for energy storage, sensing, actuation, and other functional applications. An important fundamental issue in the atomic and quantum-scale…

Starting from a microscopic definition of an alignment vector proportional to the polarization, we discuss the hydrodynamics of polar liquid crystals with local $C_{\infty v}$-symmetry. The free energy for polar liquid crystals differs from…

We consider a confined sheared active polar liquid crystal with a uniform orientation and study the effect of variations in the magnitude of polarization. Restricting our analysis to one-dimensional geometries, we demonstrate that with…

Crystal surfaces are sensitive to the surrounding environment, where atoms left with broken bonds reconstruct to minimize surface energy. In many cases, the surface can exhibit chemical properties unique from the bulk. These differences are…

We investigate the finite-temperature phase diagram of polar molecules confined in a quasi-two-dimensional geometry by a harmonic potential along the polarization axis. We employ Quantum Monte Carlo simulations to explore the strongly…

Tasker type III polar terminations of ionic crystals carry a net surface charge as well as a dipole moment and are fundamentally unstable. In contact with electrolytes, such polar surfaces can be stabilized by adsorption of counter ions…

The standard Maxwell formulation of the problem of polarized dielectrics suffers from a number of difficulties, both conceptual and practical. These difficulties are particularly significant in the case of liquid interfaces, where the…

With ab initio codes that employ three-dimensional periodic boundary conditions, the slab-and-vacuum model has proven invaluable for the derivation of energetic, atomistic, and electronic properties of materials. Within this approach, polar…

We present an approach to electronic polarization in molecular solids treated as a set of quantum systems interacting classically. Individual molecules are dealt with rigorously as quantum-mechanical systems subject to classical external…

We investigate dielectric saturation and increment in polar liquids under external fields. We couple a previously introduced dipolar solvent model to a uniform electric field and derive the electrostatic kernel of interacting dipoles. This…

While measurements of the polar dependence of the surface free energy are easily available, measurements of the whole polar dependence of the surface stress of a crystal do not exist. In this paper is presented a new procedure that allows,…

Silver iodide is one of the most potent inorganic ice nucleating particles known, a feature generally attributed to the excellent lattice match between its basal Ag-(0001) and I-(000-1) surfaces, and ice. This crystal termination, however,…

Two-dimensional polar liquid crystals have been discovered recently in monolayers of anisotropic molecules. Here, we provide a systematic theoretical description of liquid-crystalline phases for polar particles in two spatial dimensions.…

So-called polar liquid crystals possess spontaneous long-range mutual orientation of their electric dipole moments, conferring bulk polarity to fluid phases of matter. The combination of polarity and fluidity leads to complex phase…

The term "surface polarization" is introduced to describe the in-plane polarization existing at the surface of an insulating crystal when the in-plane surface inversion symmetry is broken. Here, the surface polarization is formulated in…

Electrostatics in the solution phase is governed by free electrical charges such as ions, as well as by bound charges that arise when a polarizable medium responds to an applied field. In a local medium, described by a constant dielectric…

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…

Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and periodic boundary conditions based on molecular centers result in center-dependent…

We consider a three dimensional Wigner crystal of electrons lying in a host ionic dielectric. Owing to their interaction with the lattice polarization, each localized electron forms a polaron. We study the collective excitations of such a…