Direct observation of magnetodielectric effect in type-I multiferroic PbFe0.5Ti0.25W0.25O3

In type-I multiferroics, where ferroelectricity and magnetism arise from different origins, the explicit measurement of magnetoelectric effect is commonly prohibited due to the weak magnetoelectric coupling. From our investigation of magnetic and dielectric properties in a perovskite PbFe_0.5Ti_0.25W_0.25O₃, we have directly demonstrated magnetic-field-driven change of dielectric constant in a highly non-linear fashion. Our result offers a potential utilization of magnetoelectric functionality in type-I multiferroics.     

Low temperature magnetic properties of Cr0.25Co0.25Zn0.5Fe2O4 nano particles

Low temperature Mössbauer and AC susceptibility have been used to study relaxation phenomena in nano-sized particles of Cr_0.25Co_0.25Zn_0.5Fe₂O₄. From these studies, the energy density constant for this system has been estimated to be 4 x 10⁶ erg/cm³. Cation distribution has also been determined and the observed results are correlated to calculated relaxation times.     

First-principles study of the electronic structure and magnetism of SrFe0.5Ru0.5O2

We study the electronic structures and magnetism of SrFe_0.5Ru_0.5O₂ by first-principles calculations in the framework of density functional theory (DFT) with generalized gradient approximation plus on site repulsion (GGA+U). The DFT calculations were carried out with ten kinds of Fe-site doping form. Calculations show that the d-orbital electronic configurations of Fe²⁺ and Ru²⁺ ions are (d_z²)²(d_yzd_xz)²(d_xy)²(d_x²_−y²)¹ and (d_z²)²(d_yzd_xz)³(d_xy)¹(d_x²_−y²) , respectively, which are independent of the doping form. The degenerated (d_xzd_yz) orbitals of Ru²⁺ ions are occupied by three electrons, so it gives rise to the Jahn–Teller distortion. The calculated magnetic moments of Fe²⁺ and Ru²⁺ ions are 3.7 μ_B and 1.6 μ_B, respectively. The exchange parameters including nearest neighbor (NN) ions and next nearest neighbor (NNN) ions are calculated by using Heisenberg model and the magnetic frustration in the ordered structure is explained by the competition of the exchange parameters. We also study the external pressure effect on the compound. A pressure-induced orthorhombic to tetragonal structure transition accompanied by an insulator to half-metal transition and an antiferromagnetic (or spin glass) to ferromagnetic state transition is observed.     

Optical modulator based on a Si0.75Ge0.25/Si/Si0.5Ge0.5 asymmetric superlattice structure

An optical modulator is designed and fabricated based on a Si_0.75Ge_0.25/Si/Si_0.5Ge_0.5 asymmetrical superlattice structure. The device comprises a p-i-n diode made on the asymmetrical superlattice integrated with a 920-μm-long Fabry-Perot (F-P) cavity. Parameters of the rib waveguide are designed to satisfy only the fundamental-TE mode transmission. Here, 65 and 40-pm red shifts of the peak resonant were measured under the applied bias of 2.5 and ?32.0 V, respectively. The analysis shows that, besides the thermal-optical and plasma dispersion effects, the Pockels effect also contributes to such a peak shift. The corresponding calculated effective Pockels coefficient is about 0.158 pm/V.

     

Three-dimensionally ordered composite electrode between LiMn2O4 and Li1.5Al0.5Ti1.5(PO4)3

A novel electrode system composed of three-dimensionally ordered macroporous (3DOM) Li_1.5Al_0.5Ti_1.5(PO₄)₃ (LATP) and LiMn₂O₄ was fabricated by the colloidal crystal templating method and sol–gel process. A LATP nanoparticle for the fabrication of 3DOM-LATP was prepared by a sol–gel process. A suspension containing polystyrene (PS) beads and the LATP nanoparticles was filtrated by using a polycarbonate filter to accumulate PS beads and LATP. The accumulated PS beads had a close-packing structure, and the void between PS beads was filled with LATP nanoparticles. 3DOM-LATP was obtained by heat treatment of the accumulated composite. Li–Mn–O sol was injected by a vacuum impregnation process into the macropores of 3DOM-LATP and then was heated to form three-dimensionally ordered composite materials consisting of LiMn₂O₄ and LATP. The formation of the composite between 3DOM-LATP and LiMn₂O₄ were confirmed with scanning electron microscopy and X-ray diffraction method. The prepared composite electrode system exhibited a good electrochemical performance. Paper presented at the 11th EuroConference on the Science and Technology of Ionics, Batz-sur-Mer, Sept. 9–15, 2007.     

Chemisorption of O2 and N2O on Cu/Ru(001)

The interaction of O₂ and N₂O are compared on the basal plane of Ru as a function of the coverage of copper. Dissociative N₂O uptake (N₂O(g) → O(a) + N₂(g)) on clean Ru was measured using AES and transient partial pressures. The initial dissociative reaction probability is a steadily declining function of temperature while the saturation uptake of oxygen remains constant from 300–900 K. The saturation oxygen AES signal for N₂O chemisorption was one half that observed for O₂ chemisorption. The presence of 0.02 monolayers of Cu retards the initial dissociative adsorption of N₂O by 40% but has little effect on the total uptake of oxygen. The initial dissociative sticking coefficient for O₂ is not retarded significantly by small amounts of copper. Deposition of larger amounts of Cu leads to the completion of a 2D overlayer before growth in 3D begins. Surfaces covered with less than 3 monolayers of Cu exhibit larger O₂ sticking coefficients and greater oxygen stability than pure Cu.     

Formation mechanism of H2Ti3O7 nanotubes

Formation mechanism of H2Ti3O7 nanotubes by single-step reaction of crystalline TiO2 and NaOH has been investigated via transmission electron microscopy examinations of series specimens with different reaction times and extensive ab initio calculations. It was found that the growth mechanism includes several steps. Crystalline TiO2 reacts with NaOH, forming a highly disordered phase, which recrystallized into some H2Ti3O7 thin plates. H-deficiency on the top surface leads to an asymmetrical environment for the surface Ti3O2-7 layer. The calculations of the surface tension, elastic strain energy, interlayer coupling energy, and Coulomb force indicated that the asymmetrical environment is the principal driving force of the cleavage of the single sheets of H2Ti3O7 from the plates and the formation of the multiwall spiral nanotubes.     

Enhanced electrochemical performances of layered LiNi0.5Mn0.5O2 as cathode materials by Ru doping for lithium-ion batteries

Ionics - The pristine and Ru-doped LiNi0.5Mn0.5O2 cathode materials are synthesized by a wet chemical method, followed by a high-temperature calcination process. The influence of Ru substitution on...     

BaHf0.5Ti0.5O3电子结构与光学性质的第一性原理研究

基于密度泛函理论体系下的广义梯度近似（GGA）,利用第一性原理方法研究了BaHf0.5Ti0.5O3的电子结构和光学性质．计算结果表明,BaHf0.5Ti0.5O3是一种间隙的半导体材料,其导带底主要由Ba、Hf和Ti的d态电子构成,价带顶则主要由O的p态、Hf 和Ti的d态电子构成;理论计算的介电函数最高峰的峰位与实验结果吻合较好,相对误差小于4%;吸收系数最大峰值为2.43×105cm-1,且吸收主要集中在低能区,静态折射率为2.01,能量损失峰出现在13.24eV处．研究结果为BaHf0.5Ti0.5O3光电材料设计与应用提供了理论依据．     

BaHf0.5Ti0.5O3电子结构与光学性质的第一性原理研究

基于密度泛函理论体系下的广义梯度近似（GGA）,利用第一性原理方法研究了BaHf_0.5Ti_0.5O₃的电子结构和光学性质.计算结果表明,BaHf_0.5Ti_0.5O₃是一种间接带隙半导体材料,其导带底主要由Ba、Hf和Ti的d态电子构成,价带顶则主要由O的p态、Hf和Ti的d态电子构成;理论计算的介电函数最高峰的峰位与实验结果吻合较好,相对误差小于4%;吸收系数最大峰值为2.43×10⁵cm^-1,且吸收主要集中在低能区,静态折射率为2.01,能量损失峰出现在13.24 eV处.研究结果为BaHf_0.5Ti_0.5O₃光电材料设计与应用提供了理论依据.     

Charge transport mechanism in thin films of amorphous and ferroelectric Hf0.5Zr0.5O2

The charge transport mechanism in thin amorphous and ferroelectric Hf_0.5Zr_0.5O₂ films has been studied. It has been shown that the transport mechanism in studied materials does not depend on the crystal phase and is phonon-assisted tunneling between traps. The comparison of the experimental current–voltage characteristics of TiN/Hf_0.5Zr_0.5O₂/Pt structures with the calculated ones provides the trap parameters: thermal energy of 1.25 eV and the optical energy of 2.5 eV. The trap concentration has been estimated as ~10¹⁹–10²⁰ cm^–3.     

The intercalation/deintercalation kinetic studies on the structure-integrated cathode material 0.5Li2MnO3 0.5LiNi0.5Mn0.5O2

A cathode material, 0.5Li₂MnO₃ 0.5LiNi_0.5Mn_0.5O₂, was prepared by citric acid-assisted sol–gel method and its electrochemical performance was investigated. It delivered a charge capacity of 270 mAh g^?1 and a discharge capacity of 189 mAh g^?1 in the first cycle. With the increase of current density from 14 to 28 mA g^?1, the discharge capacity dropped severely to 130 mA g^?1. Obviously, the rate capability of the material was inferior to most of the oxide cathode materials. The diffusion coefficient of this material was calculated to be 6.04?×?10^?12 cm² s^?1 from the results of cyclic voltammetry measurements. Moreover, diffusion coefficients between 3.13?×?10^?12 and 1.22?×?10^?10 cm² s^?1 in the voltage range of 3.8–4.7 V were obtained by capacity intermittent titration technique. This, together with the localized Li₂MnO₃ domains in the crystal structure, may validate the poor rate capability.     

Infrared optical properties of PbZr0.4Ti0.6O3/La0.5Sr0.5CoO3 heterostructures on platinized silicon substrate

PbZr_0.4Ti_0.6O₃/La_0.5Sr_0.5CoO₃ heterostructures have been grown on Pt/Ti/SiO₂/Si substrates by chemical solution routes. Optical properties of the PbZr_0.4Ti_0.6O₃/La_0.5Sr_0.5CoO₃ heterostructures were studied by infrared spectroscopic ellipsometry (IRSE) in the spectral range of 2.5–12.5 m. The optical constants of PbZr_0.4Ti_0.6O₃ and La_0.5Sr_0.5CoO₃ thin films were determined by fitting the IRSE data using a classical dielectric model and a Drude dielectric model, respectively. For PbZr_0.4Ti_0.6O₃ thin films, the refractive index decreases and the extinction coefficient increases as the wavelength increases. For La_0.5Sr_0.5CoO₃ thin films, the refractive index and the extinction coefficient increase as the wavelength increases. The absorption coefficient of La_0.5Sr_0.5CoO₃ thin films is greater than 10⁴ cm^-1 for the wavelength range of 2.5–12.5 m. The absorption coefficient of PbZr_0.4Ti_0.6O₃ thin films on a La_0.5Sr_0.5CoO₃/Pt/Ti/SiO₂/Si substrate is smaller than that on a Pt/Ti/SiO₂/Si substrate by a factor of two. PACS 77.84.Dy; 78.20.Ci; 81.20.Fw     

Effect of annealing on the phase composition and morphology of Al2O3 formed in a complex electrolyte

The phase composition and morphology of surfaces and cleavages of anodic aluminum oxide (AAO) formed in a complex electrolyte and annealed at 900, 1000, and 1300°C are studied by X-ray diffraction, atomic-force and scanning electron microscopy. It is shown that, depending on the preparation conditions, the following phase states occur: amorphous AAO, the δ phase of Al₂O₃, and the α phase of Al₂O₃. The phase transition from the amorphous to the crystalline state under annealing is accompanied by increasing surface area, and the transition from the tetragonal to rhombohedral phase is accompanied by an abrupt decrease in the value of the specific surface and a change in the morphology of the AAO cleaved facets.     

Influence of size of solvent molecules on structural and thermodynamic properties of the electrode/electrolyte interface

The influence of size of solvent molecules on the structural and thermodynamic properties of the interface between the electrode and electrolyte, using the solvent primitive model, was studied by grand canonical Monte Carlo (GCMC) simulations. The computer simulation results are compared with those obtained from the modified Poisson–Boltzmann (MPB) theory. The ionic singlet distribution functions show that the solvent molecules of low diameter favour the counter ion adsorption on the electrode. With increasing diameter of the solvent molecules, the mean electrostatic potential increases, while the integral and differential capacitances decrease. The integral capacitance curves obtained by MPB theory are in qualitative agreement with those obtained by the GCMC simulation although the theoretical results are overestimated.     

Influence of 50 MeV Lithium Ion Irradiation on Hyperfine Interactions of Cr0.5 Li0.5 Fe2O4

Spinel oxide Cr_0.5 Li_0.5 Fe₂O₄ has been irradiated at Nuclear Science Centre, New Delhi, by 50 MeV lithium ions of fluence 5*10¹³ ions/cm² and irradiation effect on hyperfine interactions has been investigated by Mossbauer spectroscopy. The Mossbauer spectrum of irradiated sample shows no paramagnetic doublet contribution and the hyperfine fields corresponding to the Fe³⁺ in the octahedral (B) and the tetrahedral (A) sites are very well separated. That is the observed superimposed A and B sites in unirradiated sample are split into separate lines after Li irradiation. Further an increase of the intensity of the lines (2)–(5) with respect to (1)–(6) signals an orientation of the hyperfine magnetic field towards a direction perpendicular to the ion path due to the irradiation induced strain by the latent tracks. The computer simulation of Mossbauer spectra indicated that the irradiated Fe³⁺-site occupancy of the A-site hyperfine field increased from 43% to 55% whereas the B-site hyperfine field decreased from 57% to 45% compared to unirradiated sample.     

Bi0.5Ba0.5Fe0.5Ti0.49Nb0.01O3热敏陶瓷的微结构和电学性能研究

采用固相合成工艺,制备了Bi_05Ba_05Fe_05Ti_049Nb_001O₃（BBFTN）热敏陶瓷,借助X射线衍射仪、扫描电子显微镜、阻温测试仪和交流阻抗谱考察其微结构、直流电阻、介电特性、阻抗和电学模量方面的电学性能. 结果表明：BBFTN材料依然为立方钙钛矿结构,平均晶粒尺寸约为10 μm,晶格常数相对于BaTiO₃的晶格常数有所变大;室温电 关键词： 05Ba_05Fe_05Ti_049Nb_001O₃')" href="#">Bi_05Ba_05Fe_05Ti_049Nb_001O₃ 微结构 电学性能     

覆盖度对S原子在Ir(001)表面吸附性质的影响

采用第一性原理方法模拟了覆盖度对S原子在Ir(001)表面吸附能和电子结构的影响。结果表明：在覆盖度0.50 ML以下,S原子吸附在Hollow空位最稳定,且吸附能几乎不随覆盖度变化;在覆盖度0.66 ML以上吸附能随覆盖度增加而减小。吸附体系金属表面d带电子结构随覆盖度变化与O/Pt(111)吸附体系相似。这些结果与Hammer-Nørskov模型吻合。     

La0.75Sr0.25Cr0.5Mn0.5O3−δ + Cu composite anode running on H2 and CH4 fuels

La_1−xSr_xCr_1−xM_xO_3−δ (M = Cr, Fe, V) system has been studied as anode materials for solid oxide fuel cells (SOFCs). The perovskite La_0.75Sr_0.25Cr_0.5Mn_0.5O_3−δ (LSCM) is stable in both H₂ and CH₄ atmospheres at temperatures up to 1000°C. However, in the reducing atmospheres of H₂ and CH₄, its electronic conductivity is greatly reduced from its value in air. We have characterized LSCM as the anode of a SOFC having 250 μm-thick La_0.8Sr_0.2Ga_0.83Mg_0.17O_2.815 (LSGM) as the electrolyte and SrCo_0.8Fe_0.2O_3−δ (SCF) as the cathode. We report a comparison of the overpotentials at the following anodes: (1) La_0.4Ce_0.6O_1.8 (LDC) + NiO composite in H₂, (2) porous LSCM in H₂ and CH₄, (3) porous LSCM impregnated with CuO in H₂ and CH₄ and (4) porous LSCM impregnated with CuO and sputtered with Pt in H₂ and CH₄. An LSCM + CuO + Pt anode gave a maximum power output at 850 °C of 850 mW/cm² and 520 mW/cm², respectively, with H₂ and CH₄ as fuel whereas anode (1) gave 1.4 W/cm² at 800 °C in H₂. There was no noticeable coke formation in CH₄ with anodes (2), (3) and (4), which demonstrates that the perovskite oxide is a plausible option for the anode of a SOFC operating with hydrocarbon fuels. We also report the moisture effect in the H₂ and CH₄ fuel-oxidation process.