Ferroelectric and pyroelectric properties of Ce3+ modified tetragonal tungsten bronze structured lead barium niobate-55 ceramics

In this work, Lead Barium Niobate-55 tetragonal tungsten bronze structured ceramics modified with Ce³⁺ with the stoichiometric formula Pb_0.55?(3y/2)Ce_yBa_0.45Nb₂O₆, where y=0–10 mol% Ce³⁺, were fabricated through the solid state reaction method and investigated for ferroelectric and pyroelectric properties. Pb_0.55?(3y/2)Ce_yBa_0.45Nb₂O₆ (PBN55) exhibited tetragonal (4mm) tungsten bronze structure. The ferroelectric properties (spontaneous polarization, P_s, remanent polarization, P_r and coercive field, E_c), as a function of Ce³⁺ concentration, have been reported. The influence of Ce³⁺ on pyroelectric properties of the PBN55 system has been evaluated. The pyroelectric properties were characterized and discussed as a function of Ce³⁺. The 6 mol% Ce³⁺ modified tetragonal PBN55 composition exhibited optimum pyroelectric properties in the series which could be suitable for possible pyroelectric applications.     

Effect of rare-earth donor Ce3+ doping at A-site of PLSZNT on dielectric and piezoelectric properties

Dielectric and piezoelectric properties of [Pb_0.976La_0.014−xCe_xSr_0.01][Zr_0.57Ti_0.43]_{(0.9975−((0.014−x)/4)−(x/4))}Nb_0.002O₃ (PLCSZNT) ceramic compositions for 0 ⩽ x ⩽ 1 mol% were investigated. The XRD analysis showed the presence of single rhombohedral phase. Grain size and density increased until 0.6 mol% Ce and further Ce concentration inhibited the grain growth. The stability of rhombohedral phase has been supported by tolerance factor and average electronegativity difference. The room temperature dielectric response (ε_RT) increased up to 0.6 mol% combined with a significantly reduced dielectric loss (Tan δ) and low Curie temperature (T_c). The higher piezoelectric properties associated with low Ce concentration are attributed to rhombohedral phase. The optimum dielectric and piezoelectric properties were found in 0.6 mol% Ce composition which could be suitable for possible piezoelectric applications.     

Effects of uniaxial stress on dielectric properties of lithium modified potassium sodium niobate ceramics

In this work, the solid solution of ((K_0.5Na_0.5)_1−xLi_x)NbO₃ ceramics with x=0.03, 0.04, 0.05, 0.06 and 0.07 was prepared by a conventional mixed-oxide and solid-state sintering method. The structural phase formation and microstructure were characterized by X-ray diffraction technique and scanning electron microscopy. The ceramics were identified by XRD as a single-phase perovskite structure with symmetry gradually changing from orthorhombic to tetragonal. The grain size and the optimum density of the sintered ceramics were noticeably compositional-dependent. The dielectric properties of the ((K_0.5Na_0.5)_1−xLi_x)NbO₃ ceramics under the uniaxial compressive stress were observed at stress up to 180 MPa. The results showed that the dielectric constant and the dielectric loss tangent increased with applied stress. The change in the dielectric properties with stress was seen to depend on the composition and grain size. The observations were interpreted in terms of the intrinsic and extrinsic contributions to the changes in dielectric properties upon the applied compressive stress.     

Energy surfaces of rare-earth silicide films on Si(1 1 1)

We report on angle-resolved photoelectron spectroscopy results of thin dysprosium-silicide layers formed on Si(1 1 1), taken with a toroidal analyzer allowing to image the energy surfaces in k_||-space. At monolayer dysprosium coverages, where hexagonal DySi₂ grows with a 1×1 superstructure, electron pockets are observed at the points with highly anisotropic effective masses, and around a hole pocket at the point also an anisotropic dispersion is found. The band filling of these two bands amounts to one, indicating an even number of electrons assigned to the surface unit cell. Similar features are found for multilayer coverages, where hexagonal Dy₃Si₅ layers are formed with a superstructure. Here, the influence of zone folding effects due to the reconstructed layers in the bulk silicide is only weak because of the high surface sensitivity of the experiments.     

Investigation of thermal and dielectric properties of tin-doped piezoelectric ceramics based on barium titanate

The temperature dependences of the permittivity and pyroelectric coefficient of BaTi_{1 − x} Sn _x O₃ piezoelectric ceramics with a homogeneous composition and a tin concentration gradient have been studied. The thermal diffusion coefficient has been measured. The polarization profiles of the materials under study have been calculated by the thermal square wave method at a single frequency.     

Stabilization of the (1 1 0) tetragonal zirconia surface by hydroxyl chemical transformation

Different hydroxyl coverages on the (1 1 0) and (1 0 1) surfaces of tetragonal zirconia have been studied with periodic density functional theory. The tetragonal zirconia (1 1 0) surface is polar and intrinsically unstable. It is however very efficiently stabilized by hydroxyl formation which decreases the effective charge of surface oxygen atoms and hence avoids the electrostatic instability. The hydroxylation induces a strong stabilization of the (1 1 0) surface with respect to the non-polar (1 0 1) termination, and explains why the (1 1 0) surface of ZrO₂ can be found in some catalytic preparations. Surface chemical transformation appears to be a more efficient way to stabilize the (1 1 0) surface in comparison with the surface reconstruction processes.     

Influence of 90° domain switching on the physical properties of tetragonal barium titanate single crystals

In this paper, we report the influence of 90° domain switching on the physical properties of tetragonal BaTiO₃ single crystals. It is found that the contribution of 90° domain switching to the piezoelectric response is much larger in magnitude than the contribution of the direct piezoelectric effect under large external mechanical stress. Simultaneously, the interconversion of a and c crystallographic axes and the large actuation strain as high as 1% is induced by 90° domain switching in the tetragonal BaTiO₃ single crystal.     

Effect of sintering temperature on phase formation,microstructure and dielectric properties of nanogold modified barium titanate ceramics

In this work, BaTiO₃ ceramics modified with 0.5 mol% Au nanoparticles were fabricated by using a combination of the solid-state reaction and pressureless-sintering techniques. By employing a combination of X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray (EDX), Archimedes principle and dielectric measurement techniques, it was found that no phases other than tetragonal BaTiO₃ were observed in all ceramics. In contrast to the tetragonality, the relative density, grain size and maximum dielectric constant at Curie temperature of the ceramics were found to increase with sintering temperature. In addition, it has been found that, under suitable sintering temperature, dense perovskite nanogold modified BaTiO₃ ceramics with fine-grained microstructure (∼1 μm) and better dielectric properties than those of gold-free ceramics can be produced.     

Coverage-dependent chemisorption of Cl on Si(1 1 4)

The dissociative chemisorption of Cl₂ on Si(1 1 4) was studied at room temperature using scanning tunneling microscopy. Filled and empty state imaging revealed a multitude of possible adsorption configurations with adsorption preferring rebonded atom and dimer sites over tetramer sites. The dissociation and subsequent adsorption processes were sufficiently exothermic that Cl could interrogate the potential energy landscape and find local energy minima. Annealing revealed configurations that preserved the strongest π-bonds of the (1 1 4) reconstruction.     

Structural and dielectric properties of (La, Bi) modified PZT ceramics

Polycrystalline samples of Pb_0.9(La_1−zBi_z)_0.1(Zr_0.55Ti_0.45)_0.975O₃ [referred as PLBZT] (z=0.0, 0.3, 0.5 and 0.7) have been synthesized by a high-temperature solid-state reaction technique. X-ray diffraction analysis suggests the formation of single-phase compounds with monoclinic structure. The dielectric studies of the compounds as a function of temperature (room temperature, RT to 350 °C) at frequency (1, 10 and 100 kHz) show that the compounds undergo a phase transition of diffuse type. Diffusivity (γ) study of phase transition of these compounds provided its value between 1 and 2, indicating the variation of degree of disordering in the system. Measurement of dc resistivity (ρ) as a function of temperature (RT to 350 °C) at a constant biasing field suggests the compounds have negative temperature coefficient of resistance.     

Magnetic properties of the rare-earth ferroborate SmFe3(BO3)4

The magnetic properties of trigonal antiferromagnet SmFe₃(BO₃)₄ are studied experimentally and theoretically. The measured characteristics are considered in terms of a theoretical approach based on the molecular field approximation and a crystal field model for a rare-earth ion. The temperature dependences of the initial magnetic susceptibility and the field and temperature dependences of magnetization in fields up to 5 T are described, and the anomaly in the magnetization curve for B ⊥ c near 1 T, which points to a first-order phase transition, is analyzed.     

Atomic and electronic properties of furan on the Si(0 0 1)-(2 × 2) surface

The atomic and electronic properties of the adsorption of furan (C₄H₄O) molecule on the Si(1 0 0)-(2 × 2) surface have been studied using ab initio calculations based on pseudopotential and density functional theory. We have considered two possible chemisorption mechanisms: (i) [4 + 2] and (ii) [2 + 2] cycloaddition reactions. We have found that the [4 + 2] interaction mechanism was energetically more favorable than the [2 + 2] mechanism, by about 0.2 eV/molecule. The average angle between the CC double bond and Si(1 0 0) surface normal was found to be 22°, which is somewhat smaller than the experimental value of 28°, but somewhat bigger than other theoretical value of 19°. The electronic band structure, chemical bonds, and theoretical scanning tunneling microscopy images have also been calculated. We have determined a total of six surface states (one unoccupied and five occupied) in the fundamental band gap. Our results are seen to be in good agreement with the recent near edge X-ray absorption fine structure and high resolution photoemission spectroscopy data.     

Crystal growth and structural properties of the spinel-type Li1 + xMn2 − xO4 (x = 0.10, 0.14)

Single crystals of the lithium-rich lithium manganese oxide spinels Li_1 + xMn_2 − xO₄ with x = 0.10 and 0.14 have been successfully synthesized in high-temperature molten chlorides at 1023 K. The single-crystal X-ray diffraction study confirmed the cubic Fd3¯m space group and the lattice parameters of a = 8.2401(9) Å for x = 0.10 and a = 8.2273(10) Å for x = 0.14 at 300 K, respectively. The crystal structures have been refined to the conventional values R = 3.7% for x = 0.10 and R = 3.1% for x = 0.14, respectively. Low-temperature single-crystal X-ray diffraction experiments revealed that these single crystal samples showed no phase transition between 100 and 300 K. The electron-density distribution images in these compounds by the single-crystal MEM analysis clearly showed strong covalent bonding features between the Mn and O atoms due to the Mn–3d and O–2p interaction.     

Structural and dynamical properties of Ru(0 0 0 1) surface

I performed density functional theory (DFT) calculations combined with MD simulations to study the structural relaxation of Ru(0001) surface. The surface relaxation of the topmost layer is found to be about ?4% at absolute zero temperature. Using MD simulations in the temperatures range of 50 K and 900 K, the effect is found to be minor on the surface relaxation as compared to Pd (1 1 1) clean surface. The effect of surface vibration is also investigated using a LEED code and shows no effect of the vibrational level on the IV curves, which rules out any disagreement between proper theory and LEED results of well prepared surfaces.     

Tunable magnetic properties of arrays of Fe(1 1 0) nanowires grown on kinetically grooved W(1 1 0) self-organized templates

We report a detailed magnetic study of a new type of self-organized nanowires discussed briefly previously [B. Borca et al., Appl. Phys. Lett. 90 (2007) 142507]. The templates, prepared on sapphire wafers in a kinetically limited regime, consist of uniaxially grooved W(1 1 0) surfaces, with a lateral period here tuned to 15 nm. Fe deposition leads to the formation of (1 1 0) 7 nm-wide wires located at the bottom of the grooves. The effect of capping layers (Mo, Pd, Au, Al) and underlayers (Mo, W) on the magnetic anisotropy of the wires was studied. Significant discrepancies with figures known for thin flat films are evidenced and discussed in terms of step anisotropy and strain-dependent surface anisotropy. Demagnetizing coefficients of cylinders with a triangular isosceles cross-section have also been calculated, to estimate the contribution of dipolar anisotropy. Finally, the dependence of magnetic anisotropy with the interface element was used to tune the blocking temperature of the wires, here from 50 to 200 K.     

Preparation and characterization of Fe3O4(1 1 1) nanoparticles and thin films on Au(1 1 1)

Fe₃O₄ nanoparticles and thin films were prepared on the Au(1 1 1) surface and characterized using X-ray photoelectron spectroscopy (XPS) and scanning tunneling microscopy (STM). Fe₃O₄ was formed by annealing α-Fe₂O₃(0 0 0 1) structures on Au(1 1 1) at 750 K in ultrahigh vacuum (UHV) for 60 min. Transformation of the α-Fe₂O₃(0 0 0 1) structures into Fe₃O₄ nanoparticles and thin films was supported by XPS. STM images show that during the growth procedure used, Fe₃O₄ initially appears as nanoparticles at low coverages, and forms thin films at ～2 monolayer equivalents (MLE) of iron. Two types of ordered superstructures were observed on the Fe₃O₄ particles with periodicities of ～50 and ～42 Å, respectively. As the Fe₃O₄ particles form more continuous films, the ～50 Å feature was the predominant superstructure observed. The Fe₃O₄ structures at all coverages show a hexagonal unit cell with a ～3 Å periodicity in the atomically resolved STM images.     

Investigation of the structural and dynamical properties of the (0 0 1) surface of LiCu2O2

We report on studies of the structure and dynamics of the (0 0 1) surface of single crystal LiCu₂O₂, investigated by He beam scattering at room temperature, and with lattice-dynamical models. The best fit surface corrugation to measured diffraction patterns shows that the surface termination is exclusively a Li¹⁺Cu²⁺O^2? plane. Lattice dynamics fits to inelastic He scattering spectra reveal the presence of two low-lying surface phonon modes, identified with the motion of Cu²⁺, Li¹⁺ surface ions normal to the surface.     

Ab initio study of structural and magnetic properties of cubic Fe4N(0 0 1) surface

First-principles calculations are employed to study the structural and magnetic properties of fully-relaxed cubic Fe₄N(0 0 1) surfaces with both Fe₂- and Fe₂N-termination. The results of surface stability calculations show that the (0 0 1) surface of Fe₄N is most possibly existing with Fe₂N-termination. Slab structures have more localized features in the density of states especially for the Fe₂N-terminated surface due to structure relaxation. The average magnetic moments of Fe atoms increase with increasing thickness of slabs. The calculated interlayer distances indicate that the decreases of d₁₂ and d₂₃ result in stronger hybridization and shorter bond distances between Fe2 atom in the second layer and other atoms in surface or the third layers, which lead to variation of magnetic moments with different slab thicknesses.