相关论文: Sr-induced dipole scatter in BST: Insights from MD…
A physics-based model for the surface potential and drain current for monolayer transition metal dichalcogenide (TMD) field-effect transistor (FET) is presented. Taking into account the 2D density-of-states of the atomic layer thick TMD and…
Moir\'e materials, with superlattice periodicity many times the atomic length scale, have enabled the studies of strong electronic correlations and band topology with unprecedented tunability. However, nonvolatile control of the moir\'e…
In the first two papers in this series, we developed new shifted potential (SP), gradient shifted force (GSF), and Taylor shifted force (TSF) real-space methods for multipole interactions in condensed phase simulations. Here, we discuss the…
The recently published DeePMD model (https://github.com/deepmodeling/deepmd-kit), based on a deep neural network architecture, brings the hope of solving the time-scale issue which often prevents the application of first principle molecular…
We present a microscopic model, describing current-driven switching in metallic atomic-size contacts. Applying a high current through an atomic-size contact, creates a strong electronic nonequilibrium that excites vibrational modes by…
Through stacking engineering of two-dimensional (2D) materials, a switchable interface polarization can be generated through interlayer sliding, so called sliding ferroelectricity, which is advantageous over the traditional ferroelectricity…
The recent experimental discovery of ferroelectric and splay nematic phases has sparked interest in comprehending the crucial molecular features necessary to stabilize these innovative structures. This study advances the ongoing discourse…
A single crystal of lead-zirconate-titanate (PZT), composition Pb(Zr0.80Ti0.20)O3, was studied by polarized-Raman scattering as a function of temperature. Raman spectra reveal that the local structure deviates from the average structure in…
Polar domains and their manipulation-particularly the creation and dynamic control-have garnered significant attention, owing to their rich physics and promising applications in digital memory devices. In this work, using density functional…
The ability to optically initialize the electronic spin of the nitrogen-vacancy (NV) center in diamond has long been considered a valuable resource to enhance the polarization of neighboring nuclei, but efficient polarization transfer to…
Accurate and efficient calculations of absorption spectra of molecules and materials are essential for the understanding and rational design of broad classes of systems. Solving the Bethe-Salpeter equation (BSE) for electron-hole pairs…
Optimizing ferroelectrics for contemporary high-frequency applications asks for the fundamental understanding of ferroelectric switching and domain wall (DW) motion in ultrafast field pulses while the microscopic understanding of the latter…
A new pairwise hybrid machine-learning/molecular mechanics (ML/MM) potential is introduced that is conceived for application to large, heterogeneous condensed-phase systems. The PhysNet ML method describes monomers and short-range dimer…
In recent yerars, Bismuth sodium titanate (BNT) and BNT-based piezoelectric materials have proved potential for lead-free piezoelectric technologies. Such materials' complicated phase structure is crucial to their thermo-electromechanical…
Oxygen stoichiometry is one of the most important elements in determining the physical properties of transition metal oxides (TMOs). A small fractional change in the oxygen content, resulting in the variation of valence state of the…
An atomic-orbital basis set framework is presented for carrying out velocity- gauge real-time time-dependent density functional theory (TDDFT) simulations in periodic systems employing range-separated hybrid functionals. Linear optical…
A systematic study of nonlocal and size effects on the energy transfer of a dipole (e.g. a molecule or a quantum dot) induced by the proximity of a metal slab is presented. Nonlocal effects are accounted for using the hydrodynamic model…
We test methods for the determination of unstable modes in stellar discs: a point collocation scheme in the action sub-space, a scheme based on expansion of the density and potential on the biorthonormal basis, and a finite element method.…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
Supercapacitors have been attracting significant attention as promising energy storage devices. However, the voltage window limitation associated with electrolyte solutions has hindered the improvement of their capacitance. To address this…