Related papers: Ferroelectricity in [111]-oriented epitaxially str…
The effect of epitaxial strain on structural, magnetic and electronic properties of BaFeO 3 per- ovskite oxide are investigated from first principles calculations, using the Density Functional The- ory (DFT) plus the Hubbard approach…
Flexoelectricity - polarization induced by strain gradients - offers a route to polar functionality in centrosymmetric dielectrics, where traditional piezoelectric effects are absent. This study investigates the flexoelectric effect in…
Functional devices with ultrathin ferroelectric layers have been attracted as a promising candidate for next-generation memory and logic device applications. Using the ultrathin ferroelectric layers, particularly approaching the…
SrTiO$_3$ thin films were used as a model system to study the effects of strain and epitaxial constraint on structural phase transitions of perovskite films. The basic phenomena revealed will apply to a variety of important structural…
Recently a metallic state was discovered at the interface between insulating oxides, most notably LaAlO3 and SrTiO3. Properties of this two-dimensional electron gas (2DEG) have attracted significant interest due to its potential…
By using first-principles methods based on density functional theory we revisited the zero-temperature phase diagram of stoichiometric SrCoO3, a ferromagnetic metallic perovskite that undergoes significant structural, electronic, and…
The temperature-dependent polarization of SrTiO_3 thin films is investigated using confocal scanning optical microscopy. A homogeneous out-of-plane and inhomogeneous in-plane ferroelectric phase are identified from images of the linear…
The sensitivity of materials properties, particularly those of perovskite oxides, to epitaxial strain has been exploited to great advantage to create materials with new or enhanced properties. Although it has certainly been recognized that…
Flexoelectricity refers to a linear coupling between the electric polarization and the strain gradient, such as bending or asymmetric compression. This effect is enhanced in nano-scale structures, where grain boundaries or dislocation cores…
We investigate the effects of strain on superconductivity with particular reference to SrTiO$_3$. Assuming that a ferroelectric mode that softens under tensile strain is responsible for the coupling, an increase in the critical temperature…
Despite important breakthroughs in the last decade, the calculation of temperature dependent properties of solids still remains a challenging task, especially in the vicinity of structural phase transitions. We show that the combination of…
Strain engineering of perovskite oxide thin films has proven to be an extremely powerful method for enhancing and inducing ferroelectric behavior. In ferroelectric thin films and superlattices, the polarization is intricately linked to…
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…
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 consideration of size-induced ferroelectric-paraelectric phase transition for conventional and incipient ferroelectrics thin films with perovskite structure was carried out in phenomenological theory framework of…
The effect of Sr doping in BaTiO3 (BTO) with nominal compositions Ba0.80Sr0.20TiO3 (BSTO) have been explored in its structural, lattice vibration, dielectric, ferroelectric and electrocaloric properties. The temperature dependent dielectric…
We demonstrate how the quantum paraelectric ground state of SrTiO$_3$ can be accessed via a microscopic $ab~initio$ approach based on density functional theory. At low temperature the quantum fluctuations are strong enough to stabilize the…
Interface effects on the ferroelectric behavior of PbTiO$_3$ ultrathin films deposited on SrTiO$_3$ substrate are investigated using an interatomic potential approach with parameters fitted to first-principles calculations. We find that the…
Using density-functional theory calculations, we investigate the magnetic as well as the dynamical properties of tetragonal SrRuO3 (SRO) under the influence of epitaxial strain. It is found that both the tensile and compressive strain in…
We report observation of 90-degree ferroelectric domain structures in transmission electron microscopy (TEM) of epitaxially-grown films of PbTiO3. Using molecular dynamics (MD) simulations based on first-principles effective Hamiltonian of…