相关论文: Short-circuit boundary conditions in ferroelectric…

The ground-state polarization of PbTiO3 thin films is studied using a microscopic effective Hamiltonian with parameters obtained from first-principles calculations. Under short-circuit electrical boundary conditions, (001) films with…

Surface and ferroelectric properties of PbTiO$_3$ thin films are investigated using an interatomic potential approach with parameters computed from first-principles calculations. We show that a model developed for the bulk describes…

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…

We report studies of ferroelectricity in ultra-thin perovskite films with realistic electrodes. The results reveal stable ferroelectric states in thin films less than 10 \AA thick with polarization normal to the surface. Under short-circuit…

A first-principles-based scheme is developed to simulate properties of (001) PbO-terminated Pb(Zr$_{1-x}$Ti$_{x}$)O$_3$ thin films that are under stress-free and open-circuit boundary conditions. Their low-temperature spontaneous…

In this review, we propose a summary of the most recent advances in the first-principles study of ferroelectric oxide epitaxial thin films and multilayers. We discuss in detail the key roles of mechanical and electrical boundary conditions,…

We simulate from first-principles the energetic, structural, and electronic properties of ferroelectric domains in ultrathin capacitors made of a few unit cells of BaTiO$_3$ between two metallic SrRuO$_3$ electrodes in short circuit. 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…

A first-principles-derived approach is developed to study the effects of uncompensated depolarizing electric fields on the properties of Pb(Zr,Ti)O$_3$ ultrathin films for different mechanical boundary conditions. A rich variety of…

According to a continuous medium theory, in very thin ferroelectric films with real metallic electrodes (or dead layers near the electrodes) the domain structure reduces to sinusoidal distribution of ferroelectric polarization. Such a…

Ferroelectric and dielectric properties of polydomain (twinned) single-crystal Pb(Zr1-xTix)O3 thin films are described with the aid of a nonlinear thermodynamic theory, which has been developed recently for epitaxial ferroelectric films…

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…

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…

We study ferroelectricity in thin films of pseudo-proper ferroelectrics such as the so-called spiral multiferroics. We find that this type of ferroelectricity stands better against depolarizing fields than conventional one. Its…

We have investigated the crystal structure and the ferroelectric properties of BaTiO3 thin films with YBa2Cu3O7-d as the bottom and Au as the top electrode. Epitaxial heterostructures of YBa2Cu3O7-d and BaTiO3 were prepared by dc and rf…

Ferroelectrics have shown potential as a promising alternative material for future photovoltaic applications. Observance of high open circuit voltages in ferroelectric thin films, have generated considerable interest in the field of…

The ferroelectric properties of disorder Pb(Zr$_{0.5}$Ti$_{0.5}$)O$_{3}$ thin films are investigated with Monte Carlo simulations on the basis of a first-principles-derived Hamitonian. It is found that there exists a critical thickness of…

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…

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…

In epitaxially strained ferroelectric thin films and superlattices, the ferroelectric transition temperature can lie above the growth temperature. Ferroelectric polarization and domains should then evolve during the growth of a sample, and…