Related papers: Electrostatic design of polar metal-organic framew…
Machine learning interatomic potentials (MLIPs) have become widely used tools in atomistic simulations. For much of the history of this field, the most commonly employed architectures were based on short-ranged atomic energy contributions,…
We consider phase separated states in magnetic oxides (MO) thin films. We show that these states have a non-zero electric polarization. Moreover, the polarization is intimately related to a spatial distribution of magnetization in the film.…
Ferroelectric materials are established candidates for beyond complementary metal-oxide-semiconductor technology, owing to their non-volatile spontaneous electrical polarization. The recent boom in electric dipole texture engineering and…
Modern opto-electronic devices are based on semiconductor heterostructures employing the process of electron-hole pair annihilation. In particular polar materials enable a variety of classic and even quantum light sources, whose on-going…
Ionic crystals terminated at oppositely charged polar surfaces are inherently unstable and expected to undergo surface reconstructions to maintain electrostatic stability. Essentially, an electric field that arises between oppositely…
We review existing manifestations and prospects for ferroelectricity in electronically and optically active carbon-based materials. The focus point is the proposal for the electronic ferroelectricity in conjugated polymers from the family…
We theoretically study the electric polarization in magnetic topological nodal semimetal thin films. In magnetically doped topological insulators, topological nodal semimetal phases emerge once the exchange coupling overcomes the band gap.…
We report a molecular-dynamics simulation of a single-component system of particles interacting via a spherically symmetric potential that is found to form, upon cooling from a liquid state, a low-density porous crystalline phase. Its…
Despite the highly porous nature with significantly large surface area, metal organic frameworks (MOFs) can be hardly used in electronic, and optoelectronic devices due to their extremely poor electrical conductivity. Therefore, the study…
Metamaterials made of periodic arrangements of electric permittivity and magnetic permeability and arrays of resonators can provide optic properties unexperienced in conventional materials, such as negative refractive index which can be…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory calculations to…
A method for specular reflection of polar molecules is proposed. Electrostatatic potentials and forces are calculated for a low-field-seeking molecule near a series of long cylindrical electrodes of radius $r$ with dc potentials of $+V$ and…
By virtue of their open network structures and low densities, metal--organic frameworks (MOFs) are soft materials that exhibit elastic instabilities at low applied stresses. The conventional strategy for improving elastic stability is to…
We develop an efficient Ewald method of molecular dynamics simulation for calculating the electrostatic interactions among charged and polar particles between parallel metallic plates, where we may apply an electric field with an arbitrary…
Two-dimensional (2D) metal-organic frameworks (MOFs) hold immense potential for various applications due to their distinctive intrinsic properties compared to their 3D analogues. Herein, we designed in silico a highly stable…
The interaction between light and vapors in the presence of magnetic fields is fundamental to many quantum technologies and applications. Recently, the ability to geometrically confine atoms into periodic structures has enabled the creation…
In this work we have performed an analysis of electrostriction mechanism of optical to acoustical energy conversion on the interface of two materials with low optical absorption. We compared this method of conversion with widely used…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
When electrically stimulated, electroactive polymers (EAPs) respond with mechanical deformation. The goal of this work is to design electrode and EAP layouts simultaneously in structures by using density-based, multi-material topology…
Many ferroelectric solid solutions exhibit enhanced electro-mechanical properties at the morphotropic boundary separating two phases with different orientations of polarization. The mechanism of properties enhancement is associated with…