Related papers: Switchable polarization in non-ferroelectric SrTiO…
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…
Layers of perovskites, found in 3D materials, 2D heterostructures, and nanotubes, often distort from high symmetry to facilitate dipole polarisation that is exploitable in many applications. Using density-functional theory calculations,…
While defects are unavoidable in crystals and often detrimental to material performance, they can be a key ingredient for inducing functionalities when tailored. Here, we demonstrate that an A-site-deficient perovskite Y$_{1/3}$TaO$_3$…
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.…
Using first-principles calculations, we predict that tunable ferroelectricity can be realized in oxide perovskites with the Grenier structure and ordered oxygen vacancies. Specifically, we show that $R_{1/3}A_{2/3}\mathrm{FeO}_{2.67}$…
Defect chemistry, strain, and structural, magnetic and electronic degrees of freedom constitute a rich space for the design of functional properties in transition metal oxides. Here, we show that it is possible to engineer polarity and…
The possibility that metals may support ferroelectricity is an open issue. Anderson and Blount showed that certain martensitic transitions involve inversion symmetry breaking and the formal existence of a polar axis, so 'metallic…
Ferroelastic materials (materials with switchable spontaneous strain) often are centrosymmetric, but their domain walls are always polar, as their internal strain gradients cause polarization via flexoelectricity. This polarization is…
The spontaneous polarization of epitaxial BaTiO$_3$/SrTiO$_3$ superlattices is studied as a function of composition using first-principles density functional theory within the local density approximation. With the in-plane lattice parameter…
The (001) surfaces of polar perovskites BaTiO$_3$ and PbTiO$_3$ have been studied from first principles at T=0 K. For both cases of polarization, the most stable TiO-terminated interfaces show intrinsic ferroelectricity. In the topmost…
A key property that drives research in ferroelectric perovskite oxides is their strong piezoelectric response in which an electric field is induced by an applied strain, and vice-versa for the converse piezoelectric effect. We have achieved…
In this work, we use density functional theory calculations to demonstrate how spontaneous electric polarizations can be induced \textit{via} a hybrid improper ferroelectric mechanism in iodide perovskites, a family well-known to display…
Membranes of complex oxides like perovskite SrTiO3 extend the multi-functional promise of oxide electronics into the nanoscale regime of two-dimensional materials. Here we demonstrate that free-standing oxide membranes supply a…
Ferroelectric switching governs the functional properties of ferroelectric perovskites. It is widely accepted that this switching depends on domain nucleation and pinning and that these processes can be controlled by the defect structure.…
In this paper, an efficient computational material design approach (cluster expansion) is employed for the ferroelectric $PbTiO_3$/$SrTiO_3$ system. Via exploring a conguration space including over $3 \times 10^6$ candidates, two special…
The $\phi(\kpp)\sim \kpp$ relation is called polarization structure. By density functional calculations, we study the polarization structure in ferroelectric perovskite PbTiO$_3$, revealing (1) the $\kpp$ point that contributes most to the…
Ferroelastic twin walls in nonpolar materials can give rise to a spontaneous polarization due to symmetry breaking. Nevertheless, the bi-stable polarity of twin walls and its reversal have not yet been demonstrated. Here, we report that the…
The field-induced polarization reversal in $c$-oriented ferroelectric phase of strained perovskite film has been studied. We show that in additional to the conventional longitudinal switching mechanism, when c-oriented polarization vector…
The wealth of complex polar topologies recently found in nanoscale ferroelectrics result from a delicate balance between the materials intrinsic tendency to develop a homogeneous polarization and the electric and mechanic boundary…
Ab initio calculations are utilized as an input to develop a simple model of polarization in epitaxial short-period CaTiO3/SrTiO3/BaTiO3 superlattices grown on a SrTiO3 substrate. The model is then combined with a genetic algorithm…