相关论文: Molecular shape and flexoelectricity

We calculate transversal flexoelectric coefficients along the principal directions for fifty select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups…

Magnetoelectric (ME) voltage coefficient was always considered independent on in-plane shape of plate layered magnetostrictive-piezoelectric composites due to the oversimplification in ME theoretical models. In this article, we present that…

Molecular dynamics simulations of nanometer-sized lead clusters have been performed using the Lim, Ong and Ercolessi glue potential (Surf. Sci. {\bf 269/270}, 1109 (1992)). The binding energies of clusters forming crystalline (fcc),…

Accurate interaction potentials between microscopic components such as colloidal particles or cells are crucial to understanding a range of processes, including colloidal crystallization, bacterial colony formation, and cancer metastasis.…

We investigate effective interactions between a colloidal particle, immersed in a binary mixture of smaller spheres, and a semipermeable membrane. The colloid is modeled as a big hard sphere and the membrane is represented as an infinitely…

The deformation parameters beta and gamma together with the two-quasiparticle excitations are taken into account, for the first time, as coordinates within a symmetry conserving (angular momentum and particle number) generator coordinate…

The electromagnetic structure of axial-vector mesons is investigated via elastic and two-photon transition form factors (TFFs). To this end, we employ a framework based on the Dyson-Schwinger and Bethe-Salpeter equations within a contact…

The interplay between shape anisotropy and directed long-range interactions enables the self-assembly of complex colloidal structures. As a recent highlight, ellipsoidal particles polarized in an external electric field were observed to…

We use numerical simulations to study the phase behavior of a system of purely repulsive soft dumbbells as a function of size ratio of the two components and their relative degree of deformability. We find a plethora of different phases…

Shapes and energies of icosahedral fullerenes are studied on an atomically detailed level. The numerical results based on the effective binary carbon-carbon potential are related to the theory of elasticity of crystalline membranes with…

The influence of flexoelectric coupling on the internal structure of neutral domain walls in tetragonal phase of perovskite ferroelectrics is studied. The effect is shown to lower the symmetry of 180-degree walls which are oblique with…

We present calculations on the deformation of two- and three-layer electret systems. The electrical field is coupled with the stress-strain equations by means of the Maxwell stress tensor. In the simulations, two-phase systems are…

We perform extensive Monte Carlo simulations of a two-dimensional bent hard-needle model in both its chiral zig-zag and its achiral bow-shape configurations and present their phase diagrams. We find evidence for a variety of stable phases:…

Using particle-resolved molecular-dynamics simulations, we compute the phase diagram for soft repulsive spherocylinders confined on the surface of a sphere. While crystal (K), smectic (Sm), and isotropic (I) phases exhibit a stability…

This article models experimentally observed three dimensional particle-like waves that develop in nematic liquid crystals, with negative dielectric and conductive anisotropy, when subject to an applied alternating electric field. The liquid…

We use density functional theory to describe the phase behaviors of rigid molecules. The construction of kernel function G(x, P, x, P) is discussed. Excluded-volume potential is calculated for two types of molecules with C_{2v} symmetry.…

We derive from first principles the existence of a low-frequency plasmon in a strongly coupled three-dimensional homogeneous electron gas (HEG). From its dispersion and its satisfaction of the 3rd frequency sum rule we identify it with the…

Structural (lattice parameters and sublattice occupancies) and electronic (charge-density and electric field gradient) properties in a series of compounds mu-Fe_(100-x)Mo_x were studied experimentally (X-ray diffraction and Mossbauer…

A hidden local symmetry formalism with a two-photon counterterm approach is performed based on the relativistic continuum quantum many-body theory. The underlying electromagnetic under-screening as well as screening effects between the…

Accounting for geometry-induced changes in the electronic distribution in molecular simulation is important for capturing effects such as charge flow, charge anisotropy and polarization. Multipolar force fields have demonstrated their…