Related papers: Atom probe analysis of BaTiO3 enabled by metallic …
BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…
Composites of ferroelectric and paraelectric perovskites have attracted a lot of attention due to their application potential in energy storage as well as novel computing and memory devices. So far the main focus of research has been on…
BaTiO3 is a model ferroelectric perovskite whose properties are highly sensitive to local structure, defect chemistry, and dopant distribution. However, conventional diffraction mainly probes the average lattice and can miss subtle changes…
For decades it has been a well-known fact that among the few ferroelectric compounds in the perovskite family namely BaTiO3, KNbO3, PbTiO3 Na1/2Bi1/2TiO3 the dielectric and piezoelectric properties of BaTiO3 is considerably higher than the…
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…
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…
A shell model for ferroelectric perovskites fitted to results of first-principles density functional theory (DFT) calculations is strongly affected by approximations made in the exchange-correlation functional within DFT, and in general not…
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…
Composite materials comprised of ferroelectric nanoparticles in a dielectric matrix are being actively investigated for a variety of functional properties attractive for a wide range of novel electronic and energy harvesting devices.…
The worldwide developments of electric vehicles, as well as large-scale or grid-scale energy storage to compensate the intermittent nature of renewable energy generation has generated a surge of interest in battery technology. Understanding…
Strontium titanate (STO) possesses promising properties for applications in thermoelectricity, catalysis, fuel cells, and more, but its performance is highly dependent on stoichiometry and impurity levels. While atom probe tomography (APT)…
We introduce an open-source, fully atomistic second-principles interatomic potential for lead titanate (PbTiO3), a benchmark ferroelectric material known for its strong polarization and hightemperature phase transitions. While density…
We show with first-principles molecular dynamics the persistence of intrinsic $\langle111\rangle$ Ti off-centerings for BaTiO$_3$ in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm$\bar 3$m space group often…
This study examines the application of transition metal-doped SrTiO3 in photovoltaic technologies, such as photocatalysis. The core objective is to evaluate how different dopants influence the structural and electronic characteristics of…
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic…
Various elastic coefficients of Au2O3 doped PbO-B2O3-SeO2:Er2O3 (PBSE) glass ceramics were evaluated as functions of Au2O3 content using ultrasonic velocity measurements. The elastic coefficients and micro-hardness showed a decreasing…
Low temperature properties of BaZrO3 are revealed by combining experimental techniques (X-ray diffraction, neutron scattering and dielectric measurements) with theoretical first-principles-based methods (total energy and linear response…
The question whether ferroelectricity (FE) may coexist with a metallic or highly conducting state, or rather it must be suppressed by the screening from the free charges, is the focus of a rapidly increasing number of theoretical studies…
The integration of complex oxides on silicon presents opportunities to extend and enhance silicon technology with novel electronic, magnetic, and photonic properties. Among these materials, barium titanate (BaTiO3) is a particularly strong…
We use atomistic simulations to study the interactions between two-dimensional domain walls and Sr inclusions in the prototypical ferroelectric BaTiO$_3$. Based on nudged elastic band calculations we predict that the energy barrier for…