Related papers: Point defect design in (Ba,Sr)TiO$_3$ -- an insigh…
The role of defects in solids of mixed ionic-covalent bonds such as ferroelectric oxides is complex. Current understanding of defects on ferroelectric properties at the single-defect level remains mostly at the empirical level, and the…
The kinetics and thermodynamics of first order transitions is universally controlled by defects that act as nucleation sites and pinning centers. Here we demonstrate that defect-domain interactions during polarization reversal processes in…
Fatigue failure in ferroelectrics has been intensively investigated in the past few decades. Most of the mechanisms discussed for ferroelectric fatigue have been built on the "hypothesis of variation in charged defects", which however are…
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 provide a fundamental insight into the microscopic mechanisms of the ageing processes. Using large scale molecular dynamics simulations of the prototypical ferroelectric material PbTiO3, we demonstrate that the experimentally observed…
Comprehensive review of investigations of substances with a small difference in the energies of the ferroelectric and antiferroelectric types of dipole ordering is presented. Detailed analysis of the stability of homogeneous phases and…
The structural, dielectric and ferroelectric properties of lead-free (Na0.5-xKxBi0.5-xLax)TiO3 powders synthesized by sol-gel self-combustion method were investigated. Rietveld refinement of Synchrotron x-ray diffraction data confirms pure…
Interaction between dipoles often emerges intriguing physical phenomena, such as exchange bias in the magnetic heterostructures and magnetoelectric effect in multiferroics, which lead to advances in multifunctional heterostructures.…
While BiFeO3-based solid solutions show great promise for applications in energy conversion and storage, realizing this promise necessitates understanding the structure-property relationship in particular pertaining to the relaxor-like…
Antiferroelectrics are emerging as advanced functional materials and are fertile ground for unusual electric effects. For example, they enhance the recoverable energy density in energy storage applications and give rise to large…
In this study, we investigate the formation of electron and hole small polarons in the prototypical ferroelectric material BaTiO3, with a focus on their interaction with ferroelectric distortive fields. To accurately describe the…
Dielectric capacitors hold a tremendous advantage for energy storage due to their fast charge/discharge times and stability in comparison to batteries and supercapacitors. A key limitation to today's dielectric capacitors, however, is the…
A mechanism of point defect migration triggered by local depolarization fields is shown to explain some still inexplicable features of aging in acceptor doped ferroelectrics. A drift-diffusion model of the coupled charged defect transport…
Results of detailed investigations of stability of phases in substances with the small difference in the energies of the ferroelectric and the antiferroelectric types of dipole ordering are presented. It is shown that interaction of locally…
Relaxor ferroelectrics are complex oxide materials which are rather unique to study the effects of compositional disorder on phase transitions. Here, we study the effects of quenched cubic random electric fields on the lattice instabilities…
The recent observation of a ferroelectric-like structural transition in metallic LiOsO$_3$ has generated a flurry of interest in the properties of polar metals. Such materials are thought to be rare because free electrons screen out the…
Bulk LiOsO3 was experimentally identified as a "ferroelectric" metal where polar distortions coexist with metallicity [Shi et al., Nature Materials 12, 1024 (2013)]. It is generally believed that polar displacements in a "ferroelectric"…
Ferroelectric materials are characterized by degenerate ground states with multiple polarization directions. In a ferroelectric capacitor this should manifest as equally favourable up and down polarization states. However, this ideal…
For the ferroelectric perovskite compounds BaTiO3 and PbTiO3, we have studied the effects of external electric fields on the structural properties of the (001) surfaces. The field-induced changes in the surface interlayer spacings and…
The effect of a variety of intrinsic defects and defect clusters in bulk and thin films of SrTiO$_3$ on ferroelectric polarization and switching mechanism is investigated by means of density-functional-theory (DFT) based calculations and…