Related papers: First-Principles Modeling of Ferroelectric Oxide N…
During the past ten years nanostructures have been subject of active research. Fabrication of such systems follows well developed methods. The increase in the number of materials available for research and applications requires that the…
Extraordinary physical properties arise at polar interfaces in oxide materials, including the emergence of two-dimensional electron gases, sheet-superconductivity, and multiferroicity. A special type of polar interface are ferroelectric…
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…
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…
In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…
Strong coupling between electrical and mechanical phenomena and the presence of switchable polarization have enabled applications of ferroelectric materials for nonvolatile memories (FeRAM), data storage, and ferroelectric lithography.…
We used first-principles methods to perform a systematic search for potentially-stable phases of multiferroic BiFeO3. We considered a simulation cell compatible with the atomic distortions that are most common among perovskite oxides, and…
Giant photovoltaic effect due to bulk photovoltaic effect observed in multiferroic BiFeO3 thin films has triggered a renewed interest on photoferroelectric materials for photovoltaic applications. Tremendous advance has been done to improve…
Long-range ferroelectric crystalline order usually fades away as the spatial dimension decreases, hence there are few two-dimensional (2D) ferroelectrics and far fewer one-dimensional (1D) ferroelectrics. Due to the depolarization field,…
A reduction of polarization in ultra-thin ferroelectric films appears to be fundamental to ferroelectricity at the nanoscale. For the model system PbTiO3 on SrTiO3, we report observation of the polarization vs. thickness relation. Distinct…
The behavior of ferroelectricity at the nanoscale is the focus of increasing research activity because of intense interest in the fundamental nature of spontaneous order in condensed-matter systems and because of the many practical…
General features of finite size effects in the ferroelectric-semiconductor film under open-circuited electric boundary conditions are analyzed using Landau-Ginzburg-Devonshire theory and continuum media electrostatics. The temperature…
The structural investigations of nanomaterials motivated by their large variety and diverse set of applications have attracted considerable attention. In particular, the ever-improving machinery, both in laboratory and at large scale…
We use a combination of symmetry analysis and high-throughput density functional theory calculations to search for new ferroelectric materials. We use two search strategies to identify candidate materials. In the first strategy, we start…
An {\it atomistic} approach allowing an accurate and efficient treatment of depolarizing energy and field in {\it any} low-dimensional ferroelectric structure is developed. Application of this approach demonstrates the limits of the widely…
The behaviour of the cross-sectional polarization field is explored for thin nanowires of barium titanate from first-principles calculations. Topological defects of different winding numbers have been obtained, beyond the known textures in…
Coupling between electrical and mechanical phenomena is a near-universal characteristic of inorganic and biological systems alike, with examples ranging from ferroelectric perovskites to electromotor proteins in cellular membranes.…
Recent experimental results demonstrate that in thin films ferroelectricity persists down to film thickness of a few unit cells. This finding opens an avenue for novel electronic devices based on ultathin ferroelectrics, but also raises…
The ferroelectric trends of rutile (TiO$_2$) in bulk and at the (110) surface are investigated by means of ab initio density functional theory. We discuss the underlying mechanism of the incipient ferroelectric behavior of rutile in terms…
The domain size dependence of piezoelectric properties of ferroelectrics is investigated using a continuum Ginzburg-Landau model that incorporates the long-range elastic and electrostatic interactions. Microstructures with desired domain…