Unusual dielectric response in B-site size-disordered hexagonal transition metal oxides

We discover that hexagonal holmium copper titanate (Ho2CuTiO6), has a unique and highly desirable combination of high dielectric constant, low losses, very small temperature coefficient, and low frequency dependence. Our first-principles calculations indicate that these exceptional properties result from a size-difference at the Cu/Ti B-site that suppresses the expected ferroelectric transition, combined with the dominance of intermediate-frequency polar vibrational modes in the dielectric response. Our results suggest that the use of such B-site disorder in alloys of hexagonal transition-metal oxides should generally result in similar robust dielectrics.

Crystallographic Evolution, Dielectric, and Piezoelectric Properties of Bi4Ti3O12:W/Cr Ceramics

W/Cr codoped Bi4Ti3O12 ceramics, Bi4Ti3-xWxO12+x+0.2 wt%Cr2O3 (BITWC, x=0-0.15), were prepared using a solid-state reaction method. The crystallographic evolution and phase analysis were distinctly determined focusing on the X-ray diffraction peak changes in (020)/(200) and (220)/(1115) diffraction planes, by which the lattice parameters, a, b, and c can be refined. The thermal variations of permittivity, dielectric loss (tan delta), impedance, and electrical conductivity properties were characterized. A decrease in the values of Curie temperature from 675 degrees to 640 degrees C and an increase in the values of the dielectric constant due to an increase of W6+/Cr3+ content were observed. The highest piezoelectric constant, d(33) of 22 pC/N, was achieved with the composition of Bi4Ti2.975W0.025O12.025+0.2 wt% Cr2O3. Also, this composition had a lower electrical conductivity than the other investigated compositions.

Dielectric properties of some MM′O4 and MTiM′O6 (M=Cr, Fe, Ga; M′=Nb, Ta, Sb) rutile-type oxides

We describe an investigation of the structure and dielectric properties of MM'O-4 and MTiM'O-6 rutile-type oxides for M = Cr, Fe, Ga and M' = Nb. Ta and Sb. All the oxides adopt a disordered rutile structure (P4(2)/mnm) at ambient temperature. A partial ordered trirutile-type structure is confirmed for FeTaO4 from the low temperature (17 K) neutron diffraction studies While both the MM'O-4 oxides (CrTaO4 and FeTaO4) investigated show a normal dielectric property MTiM'O-6 oxides for M = Fe, Cr and M' = Nb/Ta/Sb display a distinct relaxor/relaxor-like response. Significantly the corresponding gallium analogs, GaTiNbO6 and GaTiTaO6, do not show a relaxor response at T<500K (C) 2010 Elsevier Inc All rights reserved

Vibrational force constant and electron relaxation in H2 and Li2

The force constants of H2 and Li2 are evaluated employing their extended Hartree-Fock wavefunctions by a polynomial fit of their force curves. It is suggested that, based on incomplete multiconfiguration Hartree-Fock wavefunctions, force constants calculated from the energy derivatives are numerically more accurate than those obtained from the derivatives of the Hellmann-Feynman forces. It is observed that electrons relax during the nuclear vibrations in such a fashion as to facilitate the nuclear motions.

Charge-order driven multiferroic and magneto-dielectric properties of rare earth manganates

Charge-order driven magnetic ferroelectricity is shown to occur in several rare earth manganates of the general formula, Ln(1-x)A(x)MnO(3) (In = rare earth, A = alkaline earth). Charge-ordered manganates exhibit dielectric constant anomalies around the charge-ordering or the antiferromagnetic transition temperature. Magnetic fields have a marked effect on the dielectric properties of these compounds, indicating the presence of coupling between the magnetic and electrical order parameters. Magneto-dielectric properties are retained in small particles of the manganates. The observation of magneto-ferroelectricity in these manganates is in accordance with theoretical predictions.

Charge-order driven multiferroic and magneto-dielectric properties of rare earth manganates

Charge-order driven magnetic ferroelectricity is shown to occur in several rare earth manganates of the general formula, Ln(1-x)A(x)MnO(3) (In = rare earth, A = alkaline earth). Charge-ordered manganates exhibit dielectric constant anomalies around the charge-ordering or the antiferromagnetic transition temperature. Magnetic fields have a marked effect on the dielectric properties of these compounds, indicating the presence of coupling between the magnetic and electrical order parameters. Magneto-dielectric properties are retained in small particles of the manganates. The observation of magneto-ferroelectricity in these manganates is in accordance with theoretical predictions.

Novel dielectric properties of glasses prepared by quenching melts of Bisingle bondCasingle bondSrsingle bondCusingle bondO cuprates

Glasses, prepared from the melts of Bi2(Ca, Sr)n+1 CunO2n+4 (n=1,2 and 3) have been characterized by various techniques. These glasses exhibit relatively high dielectric constants, high electrical conductivity, a ferroelectric-like dielectric hysteresis loop and pyroelectric effect at 300K. They also show weak microwave absorption at 77K.

Ratio transformer bridge for the measurement of dielectric constant of lossy liquids

A three-terminal capacitance bridge is developed for the measurement of the dielectric constant of lossy liquids. Using this modified ratio transformer bridge, the capacitance shunted by a resistance as low as 50 Omega is measured at 10 kHz. The capacitance error associated with the inductance of the connecting wire is compensated using the novel method of introducing an additional transformer to the existing ratio transformer bridge. Other sources of capacitance errors, such as the non-zero output impedence of the ratio transformer and the shield capacitances of the cables, are discussed.

NMR relaxation study of disorder in condensed matter: solid solutions of betaine phosphate and phosphite

Proton NMR relaxation measurements have been carried out in anti-ferroelectric Betaine phosphate (BP), ferroelectric Betaine phosphite (BPI) and the mixed system BPI(1-x)BPx, at 11.4MHz and 23.3MHz from 300K to 80K for x=0.0, 0.25, 0.45, 0.85, and 1.0. The temperature dependence of spin lattice relaxation time T, exhibits two minima as expected from the BPP model in BP and BPI. The Larmor frequency dependence of T, in the mixed system is rather unusual and exhibits different slopes for the low temperature wings at the two frequencies, which is a clear experimental evidence of the presence of different methyl groups with different activation energies (E-a) indicating disorder.

Dielectric and dc electrical studies of antiferroelectric lead zirconate thin films

Antiferroelectric lead zirconate thin films were deposited using KrF (248 nm) excimer laser ablation technique. Utilization of antiferroelectric materials is proposed in high charge storage capacitors and microelectromechanical (MEMs) devices. The antiferroelectric nature of lead zirconate thin films was confirmed by the presence of double hysteresis behavior in polarization versus applied field response. By controlling the processing parameters, two types of microstructures evolved, namely columnar (or in-situ) and multi-grained (or ex-situ) in PZ thin films. The dielectric and electrical properties of the lead zirconate thin films were studied with respect to the processing parameters. Analysis on charge transport mechanism, using space charge limited conduction phenomenon, showed the presence of both shallow and deep trap sites in the PZ thin films. The estimated shallow trap energies were 0.448 and 0.491 eV for in-situ and ex-situ films, with respective concentrations of approximate to 7.9 x 10(18)/cc and approximate to 2.97 x 10(18)/cc. The deep trap energies with concentrations were 1.83 eV with 1.4 x 10(16)/cc for ex-situ and 1.76 eV with 3.8 x 10(16)/cc for in-situ PZ thin films, respectively. These activation energies were found to be consistent with the analysis from Arrhenius plots of de current densities. (C) 2000 Elsevier Science S.A. All rights reserved.

Molecular theory of solvation and solvation dynamics of a classical ion in a dipolar liquid

A microscopic theory of equilibrium solvation and solvation dynamics of a classical, polar, solute molecule in dipolar solvent is presented. Density functional theory is used to explicitly calculate the polarization structure around a solvated ion. The calculated solvent polarization structure is different from the continuum model prediction in several respects. The value of the polarization at the surface of the ion is less than the continuum value. The solvent polarization also exhibits small oscillations in space near the ion. We show that, under certain approximations, our linear equilibrium theory reduces to the nonlocal electrostatic theory, with the dielectric function (c(k)) of the liquid now wave vector (k) dependent. It is further shown that the nonlocal electrostatic estimate of solvation energy, with a microscopic c(k), is close to the estimate of linearized equilibrium theories of polar liquids. The study of solvation dynamics is based on a generalized Smoluchowski equation with a mean-field force term to take into account the effects of intermolecular interactions. This study incorporates the local distortion of the solvent structure near the ion and also the effects of the translational modes of the solvent molecules.The latter contribution, if significant, can considerably accelerate the relaxation of solvent polarization and can even give rise to a long time decay that agrees with the continuum model prediction. The significance of these results is discussed.