Related papers: Toroidal ferroelectricity in PbTiO3 nanoparticles
We have developed first-principles models, based on a general parametrization of the full potential-energy surface, to investigate the lattice-dynamical properties of perovskite oxides. We discuss the application of our method to prototypic…
An effective Hamiltonian scheme is developed to investigate structural and magnetic properties of BiFeO3 nanodots under short-circuit-like electrical boundary conditions. Various striking effects are discovered. Examples include (a) scaling…
Low-dimensional ferroelectricity and polar materials have attracted considerable attentions for their fascinating physics and potential applications. Based on first-principles calculations, here we investigate the stacking modes and polar…
In ABO3 perovskites, oxygen octahedron rotations are common structural distortions that can promote large ferroelectricity in BiFeO3 with an R3c structure [1], but suppress ferroelectricity in CaTiO3 with a Pbnm symmetry [2]. For many…
Nanobubbles formed in monolayers of transition metal dichalcogenides (TMDCs) on top of a substrate feature localized potentials, in which electrons can be captured. We show that the captured electronic density can exhibit a non-trivial…
Fluid molecular ferroelectrics are a new class of organic materials where ferroelectricity is found in conjunction with 3D fluidity whilst still retaining spontaneous polarization values comparable to their traditional solid state…
PbTiO$_3$ is a simple but very important ferroelectric oxide that has been extensively studied and widely used in various technological applications. However, most previous studies and applications were based on the bulk material or the…
Polar topological textures in ferroelectrics can host internal structure beyond a single integer topological charge. Here, effective-Hamiltonian molecular-dynamics simulations are used to examine whether such internal fractional topology…
The coexistence and coupling of ferroelasticity and magnetic ordering in a single material offers a great opportunity to realize novel devices with multiple tuning knobs. Complex oxides are a particularly promising class of materials to…
The growing demand for high energy storage materials has garnered substantial attention towards lead-free ferroelectric nanocrystals (NCs), such as BaTiO3 (BTO), for next-generation multilayer ceramic capacitors. Notably, it remains…
Formamidinium-lead-iodide (FAPbI$_3$) has established itself as the state of the art for high solar-energy conversion efficiency in perovskite-based solar cells. At room temperature, FAPbI$_3$ has a peculiar crystal structure with…
We investigate ferroelectric- and resistive switching behavior in 18-nm-thick epitaxial BaTiO$_3$ (BTO) films in a model electrolyte-ferroelectric-semiconductor (EFS) configuration. The system is explored for its potential as a…
Polar bubble domains are complex topological defects akin to magnetic skyrmions that can spontaneously form in ferroelectric thin films and superlattices. They can be deterministically written and deleted and exhibit a set of properties,…
Single phase barium titanate-bismuth ferrite ((1-x)BaTi$_3$-(x)BiFe$_3$, BTO-BFO) solid solutions were prepared using citric acid and ethylene glycol assisted sol-gel synthesis method. Depending on the dopant content the samples are…
We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional…
Combining topology and plasmonics paradigms in nanocolloidal systems may enable new means of pre-engineering desired composite material properties. Here we design and realize orientationally ordered assemblies of noble metal nanoparticles…
The polar states of uniaxial ferroelectric nanoparticles interacting with a surface system of electronic and ionic charges with a broad distribution of mobilities is explored, which corresponds to the experimental case of nanoparticles in…
We present a simple theory for structural transitions in displacive ferroelectrics of the perovskite type. In our theory, the competition between the elastic energy cost for the displacement of the homopolar ion from the centrosymmetric…
In the micro- and nanoscale ferroelectric samples, the formation and the growth of domains are the usual stages of the polarization switching mechanism. By assuming the weak polarization anisotropy and by solving the…
Ferroelectric membranes transferred onto arbitrary substrates provide reduced mechanical clamping at the interfaces that can diminish the effective polarization-rotation barrier offering a pathway to engineer larger electromechanical and…