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The normal ferroelectric to paraelectric phase transition in model ferroelectric materials such as BaTiO3 is typically characterized by a sharp, well-defined dielectric constant peak at a specific transition temperature. However, under…
We present a first-principles study of model domain walls (DWs) in prototypic ferroelectric PbTiO3. At high temperature the DW structure is somewhat trivial, with atoms occupying high- symmetry positions. However, upon cooling the DW…
Deterministic polarization reversal in ferroelectric and multiferroic films is critical for their exploitation in nanoelectronic devices. While ferroelectricity has been studied for nearly a century, major discrepancies in the reported…
We describe length and time rescaling across the paraelectric to ferroelectric phase transition in BaTiO$_3$. Small ferroelectric clusters are unable to grow in the paraelectric phase and exist for a short period of time only. The onset of…
Previous experiments with BaTiO$_3$ single crystals have shown that application of the electric field in the vicinity of the ferroelectric phase transition can be used to introduce peculiar persisting ferroelectric domain walls, accompanied…
Ferroelectric domain nucleation and growth in multiferroic BiFeO3 films is observed directly by applying a local electric field with a conductive tip inside a scanning transmission electron microscope. The nucleation and growth of a…
Ferroelasticity describes a phenomenon in which a material exhibits two or more equally stable orientation variants and can be switched from one form to another under an applied stress. Recent works have demonstrated that two-dimensional…
Nanostructured ferroelectrics display exotic multidomain configurations resulting from the electrostatic and elastic boundary conditions they are subject to. While the ferroelectric domains appear frozen in experimental images, atomistic…
Ferroelectrics usually adopt a multi-domain state with domain walls separating domains with polarization axes oriented differently. It has long been recognized that domain walls can dramatically impact the properties of ferroelectric…
Ferroelectric charged domain walls are known for their high electrical conductivity, making them promising candidates for applications in modern electronics. A remarkably high conductivity and nominal charge density has been found in the…
In this work, we report a massively parallel and time domain implementation of the 3D phase field model that can reach beyond micron scale and consider for arbitrary electrical and mechanical boundary conditions. The first part of the paper…
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…
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…
Recent interests towards novel functionalities arising at domain walls of ferroic materials naturally call for a microscopic understanding. To this end, first-principles calculations have been performed in order to provide solid evidence of…
Interfaces at the two-dimensional limit in oxide materials exhibit a rich span of functionality that differs significantly from the bulk behavior. Among such interfaces, domain walls in ferroelectrics draw special attention because they can…
SrTiO$_3$ is an incipient ferroelectric on the verge of a polar instability, which is avoided at low temperatures by quantum fluctuations. Within this unusual quantum paraelectric phase, superconductivity persists despite extremely dilute…
Understanding ferroelectricity is of both fundamental and technological importance to further stimulate the development of new materials designs and manipulations. Here, we perform an in-depth first-principle study on the well-known…
The elastic response of BaTiO$_3$ single crystals during electric field cycling at room temperature has been studied using in-situ Resonant Ultrasound Spectroscopy (RUS), which allows monitoring of both the elastic and anelastic changes…
The origin of the unusual 90^o ferroelectric / ferroelastic domains, consistently observed in recent studies on meso and nanoscale free-standing single crystals of BaTiO3 [Schilling et al., Physical Review B, 74, 024115 (2006); Schilling et…
A single crystal of lead-zirconate-titanate (PZT), composition Pb(Zr0.80Ti0.20)O3, was studied by polarized-Raman scattering as a function of temperature. Raman spectra reveal that the local structure deviates from the average structure in…