Related papers: Epitaxial TiOx Surface in Ferroelectric BaTiO3: Na…
The epitaxial growth of complex oxides enables the production of high-quality films, yet substrate choice is restricted to certain symmetry and lattice parameters, thereby limiting the technological applications of epitaxial oxides. In…
We present first-principles total-energy calculations of (001) surfaces of SrTiO3. Both SrO-terminated and TiO2-terminated surfaces are considered, and the results are compared with previous calculations for BaTiO3 surfaces. The major…
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.…
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…
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 origin of the unusual 90^o ferroelectric / ferroelastic domains, consistently observed in recent studies on meso and nanoscale free-standing single crystals of BaTiO3 [Schilling et al., Physical Review B, 74, 024115 (2006); Schilling et…
Epitaxial strain is a powerful means to engineer emergent phenomena in thin films and heterostructures. Here, we demonstrate that KTaO3, a cubic perovskite in bulk form, can be epitaxially strained into a highly tunable ferroelectric. KTaO3…
Using low energy Time-of-Flight Scattering and Recoil Spectroscopy (TOF-SARS) and Mass Spectroscopy of Recoiled Ions (MSRI) we analyze the surface structure of an atomically smooth BaBiO$_3$ film grown by molecular beam epitaxy. We…
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…
Total energies, electronic structure, surface energies, polarization, potentials and charge densities were studied for slabs of BaTiO_3 using the Linearized Augmented Plane Wave (LAPW) method. The depolarization field inhibits…
Interest in epitaxial ferroelectric nanoislands was growing rapidly in recent years driven by their potential for devices, especially ultradense memories. Recent advances in the "bottom- up" (self-assembly) nanometer scale techniques have…
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…
Experimental results on Bi2FeCrO6 (BFCO) epitaxial films deposited by laser ablation on SrTiO3 substrates are presented. It has been theoretically predicted using first-principles density functional theory that BFCO is ferrimagnetic (with a…
Fast-cooling after sintering or annealing of BiFeO3-BaTiO3 mixed oxide ceramics yields core-shell structures that give excellent functional properties, but their precise phase assemblage and nanostructure remains an open question. By…
We have carried out first-principles total-energy calculations of (001) surfaces of the tetragonal and cubic phases of BaTiO3. Both BaO-terminated (type I) and TiO2-terminated (type II) surfaces are considered, and the atomic configurations…
We present a spatial and wave-vector resolved study of the electronic structure of micron sized ferroelectric domains at the surface of a BaTiO3(001) single crystal. The n-type doping of the BaTiO3 is controlled by in-situ vacuum and oxygen…
We carry out first-principles calculations for CaTiO$_3$/BaTiO$_3$ superlattices with epitaxial strain corresponding to growth on a SrTiO$_3$ substrate, and consider octahedral rotations as well as ferroelectric distortions. The…
KTaO3 has recently attracted attention as a model system to study the interplay of quantum paraelectricity, spin-orbit coupling, and superconductivity. However, the high and low vapor pressures of potassium and tantalum present processing…
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 ($m = n =…
We present molecular dynamics simulations of a realistic model of an ultrathin film of BaTiO$_3$ sandwiched between short-circuited electrodes to determine and understand effects of film thickness, epitaxial strain and the nature of…