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

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

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

Epitaxial growth and structural characterization of Pb(Fe1/2Nb1/2)O3 thin films

We have grown lead iron niobate thin films with composition Pb(Fe1/2Nb1/2)O3 (PFN) on (0 0 1) SrTiO3 substrates by pulsed laser deposition. The influence of the deposition conditions on the phase purity was studied. Due to similar thermodynamic stability spaces, a pyrochlore phase often coexists with the PFN perovskite phase. By optimizing the kinetic parameters, we succeeded in identifying a deposition window which resulted in epitaxial perovskite-phase PFN thin films with no identifiable trace of impurity phases appearing in the X-ray diffractograms. PFN films having thicknesses between 20 and 200 nm were smooth and epitaxially oriented with the substrate and as demonstrated by RHEED streaks which were aligned with the substrate axes. X-ray diffraction showed that the films were completely c-axis oriented and of excellent crystalline quality with low mosaicity (X-ray rocking curve FWHM<0.09). The surface roughness of thin films was also investigated by atomic force microscopy. The root-mean-square roughness varies between 0.9 nm for 50-nm-thick films to 16 nm for 100-nm-thick films. We also observe a correlation between grain size, surface roughness and film thickness.Comment: 13 Pages, 6 figures. To be published in J. Mag. Mag Mater. proceedings of EMRS200

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

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

Quadratic-in-magnetization permittivity and conductivity tensor in cubic crystals

We present diagonal and off-diagonal elements of the permittivity and conductivity tensor up to the second order in magnetization for cubic crystals. We express all tensor elements as a function of a general sample orientation, for arbitrary magnetization direction and for (001), (011) and (111) surface orientations. Finally, we discuss, how to extract values of quadratic elements G of the second order permittivity tensors for different sample surface orientations from both experiment and ab-initio calculations

Symmetry Theory of the Flexomagnetoelectric Interaction in the Magnetic Vortices and Skyrmions

Symmetry classification of the magnetic vortices and skyrmions has been suggested. Relation between symmetry based predictions and direct calculation has been shown. It was shown, that electric dipole moment of the vortex is located inside the small vortex core. The antivortices and antiskyrmions do not carry the total core electric dipole induced by the flexomagnetoelectric interaction in the hexoctahedral cubic crystal. The volumetric bound electric charge is distributed around the core. Switching of the core electric dipole direction produces the switching of the core magnetization or vortex chirality and vice versa. The vortices and skyrmions with time-invariant enantiomorphism have two degenerative states: clockwise and counterclockwise state.Comment: Submitted revised version to the Physica B: Condenced Matte