Related papers: Epitaxial TiOx Surface in Ferroelectric BaTiO3: Na…
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
Oxide electronics relies on the availability of epitaxial oxide thin films. The extreme flexibility of the chemical composition of ABO3 perovskites and the broad spectrum of properties they cover, inspire the creativity of scientists and…
Surface electronic structures of the photoelectrodes determine the activity and efficiency of the photoelectrochemical water splitting, but the controls of their surface structures and interfacial chemical reactions remain challenging.…
Remarkable exploitation of valence and lattice mismatch in epitaxial ferroelectric heterostructures generates physical effects not classically expected for perovskite oxides, such as 2D electron gas and polar skyrmions. However the…
We present here experimental results obtained on Bi2FeCrO6 (BFCO) epitaxial films deposited by laser ablation directly on SrTiO3 substrates. It has been theoretically predicted, by Baettig and Spaldin, using first-principles density…
Er3+ color centers are promising candidates for quantum science and technology due to their long electron and nuclear spin coherence times, as well as their desirable emission wavelength. By selecting host materials with suitable,…
The strain dependent functional properties of epitaxial transition metal oxide films can be significantly modified via substrate selection. However, large lattice mismatches preclude dislocation-free epitaxial growth on ferroelectric…
Ferroelectric domain walls are nanoscale objects that can be created, positioned, and erased on demand. They often embody functional properties that are distinct from the surrounding bulk material. Enhanced conductivity, for instance, is…
Understanding new superconductors requires high-quality epitaxial thin films to explore intrinsic electromagnetic properties, control grain boundaries and strain effects, and evaluate device applications. So far superconducting properties…
We apply a first-principles-based atomistic model to investigate the BaTi(1-x)Zr(x)O3 phase diagram, focusing on both macroscopic and local structural changes. Our approach, which combines molecular dynamics with machine learning…
Freestanding ferroelectric membranes are promising for flexible electronics, nonvolatile memory, photonics, and spintronics, but their synthesis is challenged by the need for reproducibility with precise stoichiometric control. Here, we…
The emerging field of complex oxide interfaces is generically built on one of the most celebrated substrates - strontium titanate (SrTiO3). This material hosts a range of phenomena, including ferroelasticity, incipient ferroelectricity, and…
Freestanding BaTiO3 nanodots exhibit domain structures characterized by distinct quadrants of ferroelastic 90{\deg} domains in transmission electron microscopy (TEM) observations. These differ significantly from flux-closure domain patterns…
We report on the growth of epitaxial bilayers of the La2/3Sr1/3MnO3 (LSMO) half-metallic ferromagnet and the BiFeO3 (BFO) multiferroic, on SrTiO3(001) by pulsed laser deposition. The growth mode of both layers is two-dimensional, which…
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…
Direct observations using scanning transmission electron microscopy unveil an intriguing interfacial bi-layer that enables epitaxial growth of a strain-free, monoclinic, bronze-phase VO2(B) thin film on a perovskite SrTiO3 (STO) substrate.…
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…
We report from first-principles-based atomistic simulations that ferroelectricity can be sustained in PbTiO3 nanoparticles of only a few lattice constants in size as a result of a toroidal ordering. We found that size-induced topological…
Atomically engineered oxide multilayers and superlattices display unique properties responsive to the electronic and atomic structures of the interfaces. We have followed the growth of ferroelectric BaTiO3 on SrRuO3 electrode with in situ…
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…