Electronic structure and bond competition in the polar magnet PbVO3_3

Density functional electronic structure studies of tetragonal PbVO$_3$ are reported. The results show a an important role for both Pb 6$p$ - O 2$p$ and V $d$ - O $p$ bonding, with an interplay between these. This is discussed in relation to the possibility of obtaining magnetoelectric behavior.Comment: 5 page

Nano-scale oxygen octahedral tilting in 0.90(Bi1/2Na1/2)TiO3-0.05(Bi1/2K1/2)TiO3-0.05BaTiO3 lead-free perovskite piezoelectric ceramics

The oxygen octahedral tilted domains in 0.90(Bi1/2Na1/2)TiO3-0.5(Bi1/2K1/2)TiO3-0.5BaTiO3 lead-free perovskite piezoelectric ceramic have been studied by transmission electron microscopy (TEM). Selected-area electron diffraction patterns shows the 1/2ooo and 1/2ooe reflections, indicating the presence of antiphase (a-a-a-) and in-phase (aoaoc+) octahedral tilting, respectively. The morphology and distributions of these tilted domains are shown in the centered dark-field images. Further, the Bragg-filtered high-resolution TEM image reveals that the size of the in-phase tilted domains varies from 1 to 8 nm across. The ceramic contains the mixture of non-tilted and variants of the antiphase and in-phase tilted domains.Comment: 12 pages, 3 figure

Poling effect on distribution of quenched random fields in a uniaxial relaxor ferroelectric

The frequency dependence of the dielectric permitivity's maximum has been studied for poled and unpoled doped relaxor strontium barium niobate $Sr_{0.61}Ba_{0.39}Nb_{2}O_{6}:Cr^{3+}$ (SBN-61:Cr). In both cases the maximum found is broad and the frequency dispersion is strong. The present view of random fields compensation in the unpoled sample is not suitable for explaining this experimental result. We propose a new mechanism where the dispersion of quenched random electric fields, affecting the nanodomains, is minimized after poling. We test our proposal by numerical simulations on a random field Ising model. Results obtained are in agreement with the polarization's measurements presented by Granzow et al. [Phys. Rev. Lett {\bf 92}, 065701 (2004)].Comment: 7 pages, 4 figure

Inhomogeneous Magnetoelectric Effect on Defect in Multiferroic Material: Symmetry Prediction

Inhomogeneous magnetoelectric effect in magnetization distribution heterogeneities (0-degree domain walls) appeared on crystal lattice defect of the multiferroic material has been investigated. Magnetic symmetry based predictions of kind of electrical polarization distribution in their volumes were used. It was found that magnetization distribution heterogeneity with any symmetry produces electrical polarization. Results were systemized in scope of micromagnetic structure chirality. It was shown that all 0-degree domain walls with time-noninvariant chirality have identical type of spatial distribution of the magnetization and polarization.Comment: submitted to IOP Conference Series: Materials Science and Engineerin

CaCu_3Ti_4O_12/CaTiO_3 Composite Dielectrics: A Ba/Pb-free Ceramics with High Dielectric Constants

We have measured dielectric properties of Ca$_{1+x}$Cu$_{3-x}$Ti$_4$O$_{12}$ ($x$ = 0, 0.1, 0.5, 1, 1.5, 2, 2.9 and 3), and have found that Ca$_2$Cu$_2$Ti$_4$O$_{12}$ (a composite of CaCu$_3$Ti$_4$O$_{12}$ and CaTiO$_3$) exhibits a high dielectric constant of 1800 with a low dissipation factor of 0.02 below 100 kHz from 220 to 300 K. These are comparable to (or even better than) those of the Pb/Ba-based ceramics, which could be attributed to a barrier layer of CaTiO$_3$ on the surface of the CaCu$_3$Ti$_4$O$_{12}$ grains. The composite dielectric ceramics reported here are environmentally benign as they do not contain Ba/Pb.Comment: 4 pages, 4 figures, Appl. Phys. Lett. (scheduled on July 25, 2005

Size effects in multiferroic BiFeO3 nanodots: A first-principles-based study

An effective Hamiltonian scheme is developed to investigate structural and magnetic properties of BiFeO3 nanodots under short-circuit-like electrical boundary conditions. Various striking effects are discovered. Examples include (a) scaling laws involving the inverse of the dots' size for the magnetic and electric transition temperatures; (b) the washing out of some structural phases present in the bulk via size effects; (c) the possibility of tailoring the difference between the Neel and Curie temperatures, by playing with the size and electrical boundary conditions; and (d) an universal critical thickness of the order of 1.6 nm below which the dots do not possess any long-range ordering for the electrical and magnetic dipoles, as well as, for the oxygen octahedral tiltings.Comment: 3 figure

Magnetic control of large room-temperature polarization

Numerous authors have referred to room-temperature magnetic switching of large electric polarizations as The Holy Grail of magnetoelectricity.We report this long-sought effect using a new physical process of coupling between magnetic and ferroelectric relaxor nano-regions. Here we report magnetic switching between the normal ferroelectric state and the ferroelectric relaxor state. This gives both a new room-temperature, single-phase, multiferroic magnetoelectric, PbZr0.46Ti0.34Fe0.13W0.07O3, with polarization, loss (<4%), and resistivity (typically 108 -109 ohm.cm) equal to or superior to BiFeO3, and also a new and very large magnetoelectric effect: switching not from +Pr to negative Pr with applied H, but from Pr to zero with applied H of less than a Tesla. This switching of the polarization occurs not because of a conventional magnetically induced phase transition, but because of dynamic effects: Increasing H lengthens the relaxation time by x500 from 100 ?s, and it couples strongly the polarization relaxation and spin relaxations. The diverging polarization relaxation time accurately fits a modified Vogel-Fulcher Equation in which the freezing temperature Tf is replaced by a critical freezing field Hf that is 0.92 positive/negative 0.07 Tesla. This field dependence and the critical field Hc are derived analytically from the spherical random bond random field (SRBRF) model with no adjustable parameters and an E2H2 coupling. This device permits 3-state logic (+Pr,0,negative Pr) and a condenser with >5000% magnetic field change in its capacitance.Comment: 20 pages, 5 figure

First-principles study of the ferroelectric Aurivillius phase Bi2WO6

In order to better understand the reconstructive ferroelectric-paraelectric transition of Bi2WO6, which is unusual within the Aurivillius family of compounds, we performed first principles calculations of the dielectric and dynamical properties on two possible high-temperature paraelectic structures: the monoclinic phase of A2/m symmetry observed experimentally and the tetragonal phase of I4/mmm symmetry, common to most Aurivillius phase components. Both paraelectric structures exhibits various unstable modes, which after their condensation bring the system toward more stable structures of lower symmetry. The calculations confirms that, starting from the paraelectric A2/m phase at high temperature, the system must undergo a reconstructive transition to reach the P2_1ab ferroelectric ground state.Comment: added Appendix and two table

Inference of oxygen vacancies in hydrothermal Na0.5Bi0.5TiO3

A high-resolution x-ray powder diffraction study has been made of pseudo-rhombohedral and tetragonal phases in Na0.5Bi0.5TiO3 (NBT), produced via hydrothermal and conventional solidstate methods. Hydrothermal NBT exhibits significantly greater structural distortion at room temperature than solid-state NBT. Peak widths and superstructure peak intensities show a phase transition at 305 C, with trends suggesting that the structure tends towards cubic symmetry at this temperature. Structural refinements indicate that the transition occurs via a phase coexistence region with no clear intermediate phase. Piezoelectric data show evidence of polarisation pinning in hydrothermal NBT, interpreted as a high proportion of oxygen vacancies

Tetragonal tungsten bronze compounds: relaxor vs mixed ferroelectric - dipole glass behavior

We demonstrate that recent experimental data (E. Castel et al J.Phys. Cond. Mat. {\bf 21} (2009), 452201) on tungsten bronze compound (TBC) Ba$_2$Pr$_x$Nd$_{1-x}$FeNb$_4$O$_{15}$ can be well explained in our model predicting a crossover from ferroelectric ($x=0$) to orientational (dipole) glass ($x=1$), rather then relaxor, behavior. We show, that since a "classical" perovskite relaxor like Pb(Mn$_{1/3}$ Nb$_{2/3}$)O$_3$ is never a ferroelectric, the presence of ferroelectric hysteresis loops in TBC shows that this substance actually transits from ferroelectric to orientational glass phase with $x$ growth. To describe the above crossover theoretically, we use the simple replica-symmetric solution for disordered Ising model.Comment: 5 two-column pages, 4 figure