Sergey Prosandeev

High dielectric permittivity in AFe1/2B1/2O3 nonferroelectric perovskite ceramics (A=Ba, Sr, Ca; B=Nb, Ta, Sb)

AFe1/2B1/2O3(A=Ba, Sr, Ca; B=Nb, Ta, Sb) ceramics were synthesized and temperature dependences of dielectric permittivity were measured at different frequencies. The experimental data obtained show very high values of dielectric permittivity in a wide temperature interval that is inherent to so-called high-k materials. Analyses of these data establish a Maxwell–Wagner mechanism as a main source for the phenomenon observed.

Finite-temperature properties of Ba(Zr,Ti)O3 relaxors from first principles.

A first-principles-based technique is developed to investigate the properties of Ba(Zr,Ti)O(3) relaxor ferroelectrics as a function of temperature. The use of this scheme provides answers to important, unresolved and/or controversial questions such as the following. What do the different critical temperatures usually found in relaxors correspond to? Do polar nanoregions really exist in relaxors? If yes, do they only form inside chemically ordered regions? Is it necessary that antiferroelectricity develop in order for the relaxor behavior to occur? Are random fields and random strains really the mechanisms responsible for relaxor behavior? If not, what are these mechanisms? These ab initio based calculations also lead to deep microscopic insight into relaxors.

Original properties of dipole vortices in zero-dimensional ferroelectrics

The very recent use of first-principles-based simulations to investigate zero-dimensional ferroelectrics has led to the discovery of electric vortices, as well as of many original properties associated with these vortices. These original properties are of fundamental importance and of high technological promise, and are reviewed here.

Atomic control and characterization of surface defect states of TiO2 terminated SrTiO3 single crystals

By using an alternative wet-etch procedure, we have obtained high-quality atomically flat TiO2 terminated surfaces of SrTiO3 single crystals with the morphology equivalent to that of the conventional wet-etch methods. By applying a combined power of photoluminescence (PL) spectroscopy, reflection high-energy electron diffraction, atomic force microscopy imaging, and soft x-ray absorption (XAS), we were able to identify and monitor the complex evolution of oxygen defect states and Ti valency at the surface and near-surface layers. Our experiments revealed a high level of local defects resulting in the presence of the Ti3+ states at the surface. We have developed a method to control the defect states capable of a marked reduction of the defect concentration. We have demonstrated that the PL and XAS are able to distinguish the surface-related Ti3+ states from oxygen vacancies trapping charge transfer vibronic excitons that define the PL intensity. The experimental findings will have important implications fo...

Strain dependence of polarization and piezoelectric response in epitaxial BiFeO3 thin films.

Epitaxial strain has recently emerged as a powerful means to engineer the properties of ferroelectric thin films, for instance to enhance the ferroelectric Curie temperature (T(C)) in BaTiO(3). However, in multiferroic BiFeO(3) thin films an unanticipated strain-driven decrease of T(C) was reported and ascribed to the peculiar competition between polar and antiferrodistortive instabilities. Here, we report a systematic characterization of the room-temperature ferroelectric and piezoelectric properties for strain levels ranging between -2.5% and +1%. We find that polarization and the piezoelectric coefficient increase by about 20% and 250%, respectively, in this strain range. These trends are well reproduced by first-principles-based techniques.

Thickness-dependent polarization of strained BiFeO3 films with constant tetragonality.

We measure the ferroelectric polarization of BiFeO3 films down to 3.6 nm using low energy electron and photoelectron emission microscopy. The measured polarization decays strongly below a critical thickness of 5-7 nm predicted by continuous medium theory whereas the tetragonal distortion does not change. We resolve this apparent contradiction using first-principles-based effective Hamiltonian calculations. In ultrathin films, the energetics of near open circuit electrical boundary conditions, i.e., an unscreened depolarizing field, drive the system through a phase transition from single out-of-plane polarization to nanoscale stripe domains. It gives rise to an average polarization close to zero as measured by the electron microscopy while maintaining the relatively large tetragonal distortion imposed by the nonzero polarization state of each individual domain.

Studies of Ferroelectric and Magnetic Phase Transitions in Pb1−xAxFe1/2Nb1/2O3 (A-Ca, Ba) Solid Solutions

Dielectric and Mossbauer studies of Pb1-xAxFe1/2Nb1/2O3 (A- Ba, Ca) ceramic compositions show that the Néel temperature in these solid solutions drops down at x ≈ 0.15–0.20. At the same threshold the polarization also loses its long-range order and compositions with x > 0.1 exhibit relaxor behavior. The data obtained suggests that there exists a Pb-mediated superexchange controlling the long-range antiferromagnetic order. Thus, studied multifunctional solid solutions demonstrate the possibility of controlling the magnetic and ferroelectric properties simultaneously by changing the concentration of nonmagnetic lead cations only.

Properties of Ferroelectric Nanodots Embedded in a Polarizable Medium: Atomistic Simulations

An atomistic approach is used to investigate finite-temperature properties of ferroelectric nanodots that are embedded in a polarizable medium. Different phases are predicted, depending on the ferroelectric strengths of the material constituting the dot and of the system forming the medium. In particular, novel states, exhibiting a coexistence between two kinds of order parameters or possessing a peculiar order between dipole vortices of adjacent dots, are discovered. We also discuss the origins of these phases, e.g., depolarizing fields and medium-driven interactions between dots.

First-principles study of the multimode antiferroelectric transition inPbZrO3

We have studied ab initio the phase transition in

Full field electron spectromicroscopy applied to ferroelectric materials

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