相关论文: Point defect design in (Ba,Sr)TiO$_3$ -- an insigh…
First-principles modeling of ferroelectric capacitors presents several technical challenges, due to the coexistence of metallic electrodes, long-range electrostatic forces and short-range interface chemistry. Here we show how these aspects…
The recent discovery of ferroelectric behavior in few-layer materials, accompanied by the observation of antipolar domains in hexagonal boron nitride and transition metal dichalcogenide moir\'e bilayers, is paving the way for revolutionary…
As a room-temperature multiferroic, BiFeO3 has been intensively investigated for both magnetoelectric devices and non-volatile ferroelectric memory applications. Both magnetoelectric and ferroelectric memory devices have the same control…
By using a symmetry motivated basis to evaluate local distortions against pair distribution function data (PDF), we show without prior bias, that the off-centre Ti displacements in the archetypal ferroelectric BaTiO3 are zone centred and…
Evolution of a stripe array of polarization domains triggered by the oxygen vacancy migration in an acceptor doped ferroelectric is investigated in a self-consistent manner. A comprehensive model based on the Landau-Ginzburg-Devonshire…
Understanding the phase transformation pathways (PTPs) and microstructural evolution in multi-phase HEAs will aid alloy and process designs to tailor the microstructures for specific engineering applications. In this work, we study…
Electric field-induced studies, including phase transition and polarization hysteresis, for ferroelectric HfO2 at the atomic scale are critical since they can largely affect its application in ferroelectric and dielectric devices. However,…
We have studied the influence of antiferromagnetic ordering on the local dielectric moments of the MnO_5 and LuO_7 polyhedra by measuring neutron powder diffraction patterns of LuMnO_3 at temperatures near T_N. We show that the coupling is…
Point defects are a universal feature of crystalline materials. Their identification is often addressed by combining experimental measurements with theoretical models. The standard approach of simulating defects is, however, prone to…
Ferroelectric-based photovoltaics have shown great promise as a source of renewable energy, thanks to their in-built charge separation capability, yet their efficiency is often limited by low charge carrier mobilities. In this work, we…
We propose a way to use electric-field to control the magnetic ordering of the tetragonal BiFeO3. Based on systematic first-principles studies of the epitaxial strain effect on the ferroelectric and magnetic properties of the tetragonal…
We investigate the fatigue and refreshment by dc-electrical field of the electrical properties of Pt/Pb(Ti,Zr)O$_3$/Pt ferroelectric capacitors. We find an asymmetry in the refreshment, that is, the fatigued state can be refreshed by…
In this paper we examine the role of crystal chemistry factors in creating conditions for formation of magnetoelectric ordering in BiFeO3. It is generally accepted that the main reason of the ferroelectric distortion in BiFeO3 is concerned…
Bias stress degradation in conjugated polymer field-effect transistors is a fundamental problem in these disordered materials and can be traced back to interactions of the material with environmental species,1,2,3 as well as…
Emergent functionalities of structural and topological defects in ferroelectric materials underpin an extremely broad spectrum of applications ranging from domain wall electronics to high dielectric and electromechanical responses. Many of…
The properties of ferroelectric materials, such as lead zirconate titanate (PZT), are heavily influenced by the interaction of defects with domain walls. These defects are either intrinsic, or are induced by the addition of dopants. We…
The electrical transport properties of graphene are greatly influenced by its environment. Owing to its high dielectric constant, strontium titanate (STO) is expected to suppress the long-range charged impurity scattering and consequently…
Properties of (BaTiO$_3$)$_1$/(BaZrO$_3$)$_n$ ferroelectric superlattices (SLs) with $n = {}$1--7 grown in the [001] direction are calculated from first principles within the density functional theory. It is revealed that the…
Topological defects are fundamental to the collective dynamics of non-equilibrium systems and in active matter, mediating spontaneous flows, dynamic self-organization, and emergent pattern formation. Here, we reveal critical states in…
Ferroelectric materials are characterized by a spontaneous polar distortion. The behavior of such distortions in the presence of free charge is the key to the physics of metallized ferroelectrics in particular, and of structurally-polar…