Related papers: Phase Transitions and Antiferroelectrivity in BiFe…
Using first-principles calculations, we study theoretically the stable 2H hexagonal structure of BaMnO3. We show that from the stable high temperature P63/mmc structure, the compound should exhibit an improper ferroelectric structural phase…
The large electrocaloric coupling in PbZrO3 allows using high-speed infrared imaging to visualize antiferroelectric switching dynamics via the associated temperature change. We find that in ceramic samples of homogeneous temperature and…
In ferroelectricity, atomic-scale dipole moments interact collectively to produce strong electro-mechanical coupling and switchable macroscopic polarization. Hence, the functionality of ferroelectrics emerges at a solid-solid phase…
The crystal structures and phonon spectra of orthorhombic cadmium titanate with the $Pbnm$ structure and of its two possible ferroelectrically distorted phases with $Pbn2_1$ and $Pb2_1m$ space groups were calculated from first principles…
We report experimental evidence for pressure instabilities in the model multiferroic BiFeO3 and namely reveal two structural phase transitions around 3 GPa and 10 GPa by using diffraction and far-infrared spectroscopy at a synchrotron…
A transition in a spheroidal particle from the paraelectric to the ferroelectric phase as well as dynamic susceptibility are studied without approximation in the paraphase. It is assumed that the surface charge is compensated and the…
We analyze a system of polar molecules in a one-dimensional optical lattice. By controlling the internal structure of the polar molecules with static electric and microwave fields, we demonstrate the appearance of a quantum phase transition…
The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including…
Lithium doped sodium niobate is an ecofriendly piezoelectric material that exhibits a variety of structural phase transitions with composition and temperature. We have investigated the phase stabilities of an important composition…
Atomically sharp oxide heterostructures often exhibit unusual physical properties that are absent in the constituent bulk materials. The interplay between electrostatic boundary conditions, strain and dimensionality in ultrathin epitaxial…
We investigate the microstructural evolution in a ferroelectric to antiferroelectric phase transition at the morphotropic phase boundary in the Bi(1-x)SmxFeO3 system. Continuous Sm3+ substitution on the A-site induces short-range…
In this work, the potential to exploit Aurivillius higher order composition (n=6) given by Bi4Ti3O12-3BiFeO3 as single phase and high temperature magnetoelectric materials are well explored by elaborately studying the concerned structure…
An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…
Proximity to phase transitions (PTs) is frequently responsible for the largest dielectric susceptibilities in ferroelectrics. The impracticality of using temperature as a control parameter to reach those large responses has motivated the…
The prototypical antiferroelectric perovskite $\rm PbZrO_3$ (PZO) has garnered considerable attentions in recent years due to its significance in technological applications and fundamental research. Many unresolved issues in PZO are…
Phase transformation in finite-size ferroelectrics is of fundamental relevance for understanding collective behaviors and balance of competing interactions in low-dimensional systems. We report a first-principles effective Hamiltonian study…
We have used first-principles methods to investigate the phase diagram of multiferroic bismuth ferrite (BiFeO3 or BFO), revealing the energetic and vibrational features that control the occurrence of various relevant structures. More…
From an experimental point of view, room temperature ferroelectricity in BiFeO3 is raising many questions. Electric measurements made a long time ago on solid-solutions of BiFeO3 with Pb(Ti,Zr)O3 indicate that a spontaneous electric…
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…
We report modifications of the ferroelectric and electrocaloric properties of BaTiO$_3$ by defects. For this purpose, we have combined \textit{ab initio}-based molecular dynamics simulations with a simple model for defects. We find that…