Related papers: Artificial piezoelectricity in centrosymmetric SrT…

We find an unexpected tetragonal-to-monoclinic-to-rhombohedral-to-cubic phase transition sequence induced by pressure, and a morphotropic phase boundary in a pure compound using first-principles calculations. Huge dielectric and…

First-principles total-energy calculations are carried out for (001) surfaces of the cubic perovskite ATiO3 compounds PbTiO3, BaTiO3, and SrTiO3. Both AO-terminated and TiO2-terminated surfaces are considered, and fully-relaxed atomic…

We propose a novel ferroelectric switchable altermagnetism effect, the reversal of ferroelectric polarization is coupled to the switching of altermagnetic spin splitting. We demonstrate the design principles for the ferroelectric…

We performed first principles calculations for epitaxially strained orthorhombic CaTiO$_3$. The computational results reveal the existence of a metastable ferroelectric phase at compressive strain with unexpected in-plane polarization.…

Topological defects play a central role in the physics of many materials, including magnets, superconductors and liquid crystals. In active fluids, defects become autonomous particles that spontaneously propel from internal active stresses…

Ferroelectric materials are established candidates for beyond complementary metal-oxide-semiconductor technology, owing to their non-volatile spontaneous electrical polarization. The recent boom in electric dipole texture engineering and…

The polarization response of a material to a strain gradient, known as flexoelectricity, holds great promise for novel electromechanical applications. Despite considerable recent progress, however, the effect remains poorly understood. From…

High-k oxides such as SrTiO3 promise large capacitance, but their dielectric response is often limited by leakage currents due to reduced bandgaps. We show that introducing a thin barrier layer beneath SrTiO3 is a simple and effective way…

Negative piezoelectrics contract in the direction of applied electric field, which are opposite to normal piezoelectrics and rare in dielectric materials. The raising of low dimensional ferroelectrics, with unconventional mechanisms of…

Using first-principles density functional theory, we study piezoelectricity in short-period superlattices made with combination of ferroelectric and paraelectric components and exhibiting polar discontinuities. We show that piezoelectric…

Within the ever-evolving landscape of engineering, particularly in the dynamic domain of additive In manufacturing, a pursuit of precision and excellence in production processes takes centre stage. This research , This paper serves to give…

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…

The origins of enhanced piezoelectric coupling along nonpolar crystallographic directions in ferroelectric BaTiO3 are investigated using in situ neutron spectroscopy. It is observed that an electric field applied away from the equilibrium…

Aluminum nitride is piezoelectric and exhibits spontaneous polarization along the $c$-axis, but the polarization cannot be switched by applying an electric field. Adding Sc to AlN enhances the piezoelectric properties, and can make the…

Magnetic anisotropy in atomically thin correlated heterostructures is essential for exploring quantum magnetic phases for next-generation spintronics. Whereas previous studies have mostly focused on van der Waals systems, here, we…

The propagation front of a crack generates large strain gradients and it is therefore a strong source of gradient-induced polarization (flexoelectricity). Herein, we demonstrate that, in piezoelectric materials, a consequence of…

We use first principles density functional theory calculations to investigate the effect of biaxial strain in the low-temperature structural and ferroelectric properties of [111]-oriented SrTiO$_3$. We find that [111] biaxial strain,…

Copper(I) iodide, CuI, is the leading $p$-type non-toxic and earth-abundant semiconducting material for transparent electronics and thermoelectric generators. Defects play a crucial role in determining the carrier concentration, scattering…

Short period ferroelectric/ferroelectric BaTiO3 (BTO)/PbTiO3 (PTO) superlattices are studied using density functional theory. Contrary to the trends in paraelectric/ferroelectric superlattices the polarization remains nearly constant for…

Ferroelectric domains were investigated using piezoresponse force microscopy in superlattices composed of multiferroic BiFeO3 and SrTiO3 layers. Compared to single BiFeO3 thin films, a reduction in the domains size and a suppression of the…