Related papers: Electrostatic engineering of strained ferroelectri…
First-principles density functional calculations are performed to investigate the interplay between inplane strains and interface effects in 1by1 PbTiO3/SrTiO3 and BaTiO3/SrTiO3 superlattices of tetragonal symmetry. One particular emphasis…
Heterostructured material systems devoid of ferroic components are presumed not to display ordering associated with ferroelectricity. In heterostructures composed of transition metal oxides, however, the disruption introduced by an…
We study the interplay of structural and polar distortions in hexagonal YMnO3 and short-period PbTiO3/SrTiO3 superlattices by means of first-principles calculations at constrained electric displacement field D. We find that in YMnO3 the…
It is of great interest to design and make materials in which ferroelectric polarisation is coupled to other order parameters such as lattice, magnetic and electronic instabilities. Such materials will be invaluable in next-generation data…
Ferroic transition metal oxides, which exhibit spontaneous elastic, electrical, magnetic or toroidal order, exhibit functional properties that find use in ultrastable solid-state memories to sensors and medical imaging technologies. To…
Multiferroic materials have attracted great interests but are rare in nature. In many transitional metal oxides, charge ordering and magnetic ordering coexist, so that a method of engineering charge-ordered materials into ferroelectric…
We have fabricated PbTiO$_{3}$/SrRuO$_{3}$ superlattices with ultra-thin SrRuO$_{3}$ layers. Due to the superlattice geometry, the samples show a large anisotropy in their electrical resistivity, which can be controlled by changing the…
We report on the growth and properties of high quality bicolor oxide superlattices, composed of two perovskites out of BaTiO3, CaTiO3, and SrTiO3. The artificially grown superlattices are structurally unique and have a macroscopically…
Electrostriction is an important material property that characterizes how strain changes with the development of polarization inside a material. We show that \textit{ab initio }techniques developed in recent years can be exploited to…
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…
In the context of the search for environment-respectful, lead- and bismuth- free chemical compounds for devices such as actuators, SnTiO3 (ST) is investigated from first principles within DFT. Full geometry optimization provides a stable…
Inorganic perovskite oxide ferroelectrics have recently generated substantial interest for photovoltaic applications; however, existing materials suffer from excessive electronic band gaps and insufficient electric polarization. The recent…
Perovskite ferroelectric oxides are usually considered to be brittle materials, however, recent work [Dong et al., Science 366, 475 (2019)] demonstrated the super-elasticity in the freestanding BaTiO3 thin films. This property may originate…
Prediction of properties from composition is a fundamental goal of materials science and can greatly accelerate development of functional materials. It is particularly relevant for ferroelectric perovskite solid solutions where…
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…
Perovskite materials, known for their structural versatility and multifunctional properties, continue to draw interest for advanced electronic and optoelectronic applications. In this study, we investigate the elastic and strain--engineered…
Piezoelectrics have long been studied using parameterized models fit to experimental data, starting with the work of Devonshire in 1954. Much has been learned using such approaches, but they can also miss major phenomena if the materials…
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…
First principles calculations are used to investigate the effects of epitaxial strain on the structure of the perovskite oxide CaTiO$_3$, with particular focus on the stabilization of a ferroelectric phase related to a polar instability…
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…