Related papers: BaTiO$_3$ -- SrTiO$_3$ composites: a microscopic s…
Composition-dependent structural and polar properties of epitaxial short-period CaTiO_3/SrTiO_3/BaTiO_3 superlattices grown on a SrTiO_3 substrate are investigated with first-principles density-functional theory computational techniques.…
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…
We propose to insert TiO layers to perovskite ATiO$_{3}$ to form a superlattice and use first-principles calculations to investigate its basic properties. Our computational analysis shows that the structure, which consists of repeated…
SrTiO$_3$ is a unique example of a system which exhibits both quantum paraelectricity and superconductivity. Thus, it is expected that the superconducting state is closely related to the intrinsic ferroelectric instability. Indeed, recent…
SrTiO$_{3}$, a quantum paraelectric, becomes a metal with a superconducting instability after removal of an extremely small number of oxygen atoms. It turns into a ferroelectric upon substitution of a tiny fraction of strontium atoms with…
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…
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…
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…
Perovskite oxides attract increasing attention due to their broad potential in many applications. Understanding their surfaces is challenging, though, because the ternary composition of the bulk allows for multiple stable surface…
The effect of epitaxial strain on the phonon spectra, crystal structure, spontaneous polarization, dielectric, piezoelectric, and elastic properties of (001)-oriented ferroelectric (BaTiO$_3$)$_m$/(SrTiO$_3$)$_n$ superlattices ($m = n =…
We introduce an open-source, fully atomistic second-principles interatomic potential for lead titanate (PbTiO3), a benchmark ferroelectric material known for its strong polarization and hightemperature phase transitions. While density…
Results from dielectric and structural measurements on epitaxial SrTiO$_3$/BaZrO$_3$ superlattices reveal properties that cannot be explained simply in terms of those measured on single films of the constituent materials. For large…
SrTiO$_3$ is a superconducting semiconductor with a pairing mechanism that is not well understood. SrTiO$_3$ undergoes a ferroelastic transition at $T=$ 105 K, leading to the formation of domains with boundaries that can couple to…
The instability of ferroelectric ordering in ultra-thin films is one of the most important fundamental issues pertaining realization of a number of electronic devices with enhanced functionality, such as ferroelectric and multiferroic…
LaNiO$_{3}$-BaTiO$_{3}$ superlattices with different types of interfaces are studied from first-principles density-functional theory. It is revealed that the ferroelectricity in the superlattice with (NiO$_2$)$^-$/(BaO)$^0$ interfaces is…
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…
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.…
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 spontaneous polarization of epitaxial BaTiO$_3$/SrTiO$_3$ superlattices is studied as a function of composition using first-principles density functional theory within the local density approximation. With the in-plane lattice parameter…
SrTiO3 is an incipient ferroelectric that is believed to exhibit a prototype displacive, soft mode ferroelectric transition when subjected to mechanical stress or alloying. We use high-angle annular dark-field imaging in scanning…