相关论文: Fast Molecular-Dynamics Simulation for Ferroelectr…
Bi2O2Se has attracted intensive attention due to its potential in electronics, optoelectronics, as well as ferroelectric applications. Despite that, there have only been a handful of experimental studies based on ultrafast spectroscopy to…
Computational studies of the thermodynamic properties of materials at the mesoscopic and macroscopic scales -- involving lengths and times of at least $\mu$m and $\mu$s, respectively -- rely on a coarse-graining approximation such that only…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
Topological textures like vortices, labyrinths and skyrmions formed in ferroic materials have attracted extensive interests during the past decade for their fundamental physics, intriguing topology, and technological prospects. So far,…
Using first-principles calculations and Boltzmann theory, we explore the feasibility to maximize the thermoelectric figure of merit (ZT) of topological insulator Bi2Te3 films in the few-quintuple layer regime. We discover that the delicate…
The discovery of high temperature superconductivity in FeSe films on SrTiO3 substrate has inspired great experimental and theoretical interests. First-principles density functional theory calculations, which have played an important role in…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
The development of high-performance multifunctional polymer-based electronic circuits is a major step towards future flexible electronics. Here, we demonstrate a tunable approach to fabricate such devices based on rationally designed…
We study the domain structure in ferroelectric thin films with a `passive' layer (material with damaged ferroelectric properties) at the interface between the film and electrodes within a continuous medium approximation. An abrupt…
Doped HfO2 thin films exhibit robust ferroelectric properties even for nanometric thicknesses, are compatible with current Si technology and thus have great potential for the revival of integrated ferroelectrics. Phase control and…
Polar skyrmions are topologically stable, swirling polarization textures with particle-like characteristics, which hold promise for next-generation, nanoscale logic and memory. While understanding of how to create ordered polar skyrmion…
Molecular-dynamics simulations of KNbO$_3$ reveal preformed dynamic chain-like structures, present even in the paraelectric phase, that are related to the softening of phonon branches over large regions of the Brillouin zone. The phase…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
Glasses have a wide range of technological applications. The recent discovery of ultrastable glasses that are obtained by depositing the vapor of a glass-forming liquid onto the surface of a cold substrate has sparked renewed interest in…
Atomistic modeling of thin-film processes provides an avenue not only for discovering key chemical mechanisms of the processes but also to extract quantitative metrics on the events and reactions taking place at the gas-surface interface.…
Hybrid particle-field molecular dynamics combines standard molecular potentials with density-field models into a computationally efficient methodology that is well-adapted for the study of mesoscale soft matter systems. Here, we introduce a…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Morphologies of adsorbed molecular films are of interest in a wide range of applications. To study the epitaxial growth of these systems in computer simulations requires access to long time and length scales and one typically resorts to…
Relaxor ferroelectric thin films are recognized for their ultrahigh power density, rendering them highly promising for energy storage applications in electrical and electronic systems. However, achieving high energy storage performance with…