相关论文: Improving the Functional Control of Aged Ferroelec…

The question whether ferroelectricity (FE) may coexist with a metallic or highly conducting state, or rather it must be suppressed by the screening from the free charges, is the focus of a rapidly increasing number of theoretical studies…

Atomistic control of phase boundaries is crucial for optimizing the functional properties of solid-solution ferroelectrics, yet their microstructural mechanisms remain elusive. Here, we harness machine-learning-driven molecular dynamics to…

A dielectric nonlinear response in model two-phase composites, prepared from a displacive ferroelectric material with a dominant dielectric response due to a single oscillator ferroelectric mode and a dielectric material, is characterized…

Aging to the equilibrium liquid state of organic glasses is studied. The glasses were prepared by cooling the liquid to temperatures just below the glass transition. Aging following a temperature jump was studied by measuring the dielectric…

This paper presents a multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculations, and applies them in macro-scale device models. This work…

Driven by novel approaches and computational techniques, second-principles atomic potentials are nowadays at the forefront of computational materials science, enabling large-scale simulations of material properties with…

We have studied the slow dynamics of the ferromagnetic phases of the re-entrant CdCr_{2x}In_{2-2x}S_4 system for 0.85<x<=1 by means of low frequency ac susceptibility and magnetization measurements. Experimental procedures widely used in…

Ferroelectric anomalies in most classical ferroelectric materials such as BaTiO3 (BT) and related compounds tend to become diffuse and eventually vanish when the grain size decreases. This has led to question the very existence of…

Freestanding ferroelectric oxide membranes emerge as a promising platform for exploring the interplay between topological polar ordering and dipolar interactions that are continuously tunable by strain. Our investigations combining density…

We explore the interplay between ferroelectricity and metallicity, which are generally considered to be contra-indicated properties, in the prototypical ferroelectric barium titanate, BaTiO$_3$. Using first-principles density functional…

The c(2$\times$2) reconstruction of (001) PbTiO$_3$ surfaces is studied by means of first principles calculations for paraelectric (non-polar) and ferroelectric ([001] polarized) films. Analysis of the atomic displacements in the…

We propose that the machinability of hard ceramics can be improved by reversible electrochemical doping. On the example of TiO2, we show in a combined density functional theory-molecular dynamics computational study that a small amount of…

We propose a new theory for aging based on dynamical systems and provide a data-driven computational method to quantify the changes at the cellular level. We use ergodic theory to decompose the dynamics of changes during aging and show that…

An increase of static friction during stationary contacts of two solids due to interfacial chemical bonding has been reported in multiple experiments. However, the physics underlying such frictional aging is still not fully understood…

It is demonstrated based on continuum mechanics modeling and simulation that it is possible to obtain polycrystalline ceramic ferroelectric materials which beggars single crystals in electromechanical properties. The local inhomogeneities…

We apply a first-principles-based atomistic model to investigate the BaTi(1-x)Zr(x)O3 phase diagram, focusing on both macroscopic and local structural changes. Our approach, which combines molecular dynamics with machine learning…

PbTiO$_3$ is a ferroelectric perovskite semiconductor with favourable electronic and optical properties, making it suitable for a wide range of applications, including photo-catalysis and (opto)electronic devices. Despite its relevance, an…

We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that…

A growing interest in the study of aging related phenomena in lithium-ion batteries is propelled by the increasing utilization of energy storage systems in electric vehicles and in buildings as stationery energy accumulators paired with…

Many recent experiments probed the off equilibrium dynamics of spin glasses and other glassy systems through temperature cycling protocols and observed memory and rejuvenation phenomena. Here we show through numerical simulations, using…