Room temperature photoluminescence of BCT prepared by Complex Polymerization Method

It was used the Complex Polymerization Method to synthesize barium calcium titanate powders (BCT). Crystalline Ba_0.8Ca_0.2TiO₃ perovskite-type phase could be identified by X-ray diffraction and confirmed by Raman spectroscopy in the powders heat treated at 600 °C. Inherent defects, linked to structural disorder, facilitate the photoluminescence emission. The photoluminescent emission peak maximum was around of 533 nm (2.33 eV) for the Ba_0.8Ca_0.2TiO₃. The photoluminescence process and the band emission energy photon showed dependence of both the structural order–disorder and the thermal treatment history. The results revealed that Ba_0.8Ca_0.2TiO₃ (BCT20) is a highly promising candidate material for optical applications.     

Effective-field theory with the differential operator technique for a kinetic Blume–Capel model with random diluted single-ion anisotropy

We present the dynamical phase diagrams of the kinetic Blume–Capel model with random diluted single-ion anisotropy in a square lattice under the presence of a time-varying (oscillating) external magnetic field calculated by an analytical method, the effective-field theory (EFT). The kinetics is modeled with the formalism of a master equation. The time-averaged magnetization (M$M$) acts as the order parameter and divides the temperature–field plane into three regions: ferromagnetic, paramagnetic, and coexistence of ferromagnetic and paramagnetic phases. In addition, the hysteresis loop area and the dynamic correlation function are calculated. It is observed that the inclusion of spin–spin correlations suppress the first-order transition lines and dynamical tricritical points for all values of the crystal-field concentration.     

Effective field investigation of dynamic phase transitions for site diluted Ising ferromagnets driven by a periodically oscillating magnetic field

Dynamic behavior of a site diluted Ising ferromagnet in the presence of a periodically oscillating magnetic field has been analyzed by means of the effective field theory (EFT). The dynamic equation of motion has been solved for a honeycomb lattice (z=3$z=3$) with the help of a Glauber type stochastic process. The global phase diagrams and the variation of the corresponding dynamic order parameter as a function of the Hamiltonian parameters and temperature has been investigated in detail and it has been shown that the system exhibits reentrant phenomena, as well as a dynamic tricritical point which disappears for sufficiently weak dilution.     

Correlation between the residual resistivity ratio and the power‐law of the normal‐state resistivity in MgB2

MgB₂ polycrystalline superconducting specimens were irradiated with several doses of γ‐rays up to 100 MR. An increase in the normal state resistivity and a broadening of the resistive transition to the superconducting state were observed with increasing γ‐irradiation dose. Although very small changes to the superconducting transition temperature were obtained after γ‐irradiation, different temperature dependence of normal‐state resistivity and different residual resistivity ratios, RRR were obtained for different doses. We have found a correlation between RRR and the power law dependence of resistivity, n as the irradiation dose increases. This correlation may be an indication that the electron‐phonon interaction is important in these samples. These results are attributed to the disorder caused by γ‐rays. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Dissymetrization of molecular crystals: a driving force for property formation

Phenomena of dissymetrization of molecular crystals are reviewed which lead to sector wise polar properties. Orientational disorder of prolate‐type dipolar molecules taking place at attachment sites can produce partial polar alignment of dipoles in corresponding growth sectors of molecular crystals nucleating into topologically centric packings. As a result bi‐polar crystals are obtained. In case of native polar groups, Monte Carlo simulations predict a basic behaviour for pyroelectric molecular crystals: the dipoles belonging to sectors of either the plus or minus direction of the unique axis show a non‐vanishing probability to be gradually reversed. Domain reversal may start upon a single orientational defect developing into complete sector reversal. Basic features of growth induced stochastic polarity formation are confirmed by scanning pyroelectric microscopy, phase sensitive second harmonic generation microscopy and x‐ray scattering. Real systems comprise channel‐type inclusion compounds, single component molecular crystals, solid solutions and long chain proteins in natural tissues. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Chemical bonding in metalaheterocumulene complexes: II Demonstration of a temperature dependant conformational disorder of the methyl groups in [(CO)5CrNCN(C2H5)2]

During the determination of the crystal structure of [(CO)₅CrNCN(C₂H₅)₂] by neutron diffraction, a remarkable te temperature-dependance of the intensity of three reference reflections between 100 and 300 K was accidentally observed. In order to try to understand the nature of this phenomenon, the behaviour of this compound as a function of the temperature has been studied by differential calorimetry, and by power and single crystal X-ray diffraction methods. These experiments show neither a phase transition nor a crystal space group modification. The experimental results, supported by a simplified model, suggest a rotational disorder of the methyl groups near room temperature.     

阳离子无序和表面化学残留物对层状氧化物阴极初始库仑效率影响的研究

锂层状氧化物LiNi_0.6Co_0.2Mn_0.2O₂（NCM622）是电动汽车高能锂离子电池中最有前途的正极材料之一。然而,目前NCM622的一个问题是其初始库仑效率（ICE）只有约87%,比LiCoO₂或LiFePO₄至少低6%。在本工作中,我们研究了在烧结过程中形成的表面化学残留物（如LiOH和Li₂CO₃）和Li/Ni阳离子混排对ICE的影响。结果表明,当烧结温度从825 ^oC提高到900 ^oC时,样品的ICE从80.80%提高到86.68%,而相应的Li/Ni阳离子混排和表面化学残留物也有所减少。进一步地,我们使用HNO₃溶液洗涤去除825 ^oC烧结后的样品的表面残留物,发现尽管Li/Ni阳离子紊乱有所增加,但ICE提高3.57%。这些结果表明,通过适当的烧结工艺和后处理技术将表面残留量和Li/Ni阳离子混排降至最低是获得高ICE并改善NCM622电化学性能的关键。     

Structural studies of the disorder and phase transitions in the double perovskite Sr2YTaO6

The evolution of the crystal structure of the double perovskite Sr₂YTaO₆ from room temperature to 1250 °C has been studied using powder neutron and synchrotron X-ray diffraction. At room temperature Sr₂YTaO₆ crystallises in a monoclinic superstructure with the space group P2₁/n. The tilting of the octahedra evident in the room temperature structure is progressively lost on heating, resulting in a sequence of phase transitions that ultimately yields the cubic structure in space group Fm3?m. The high temperature tetragonal and cubic phases are characterised by strongly anisotropic displacements of the anions. The amount of defects in the crystal structure of Sr₂YTaO₆ is found to be sensitive to the preparative method.     

Temperature‐dependent Raman study of PrFeO3thin film

Low‐temperature Raman study of (001)‐oriented PrFeO₃ thin film of around 200 nm thickness deposited on a LaAlO₃ (001) substrate by using the pulsed‐laser deposition technique is presented. X‐ray diffraction analysis of this film shows an orthorhombic structure with Pbnm space group. The observed substrate‐induced strain is found to be small. In the room temperature Raman spectra, different Raman modes were observed that were classified according to the orthorhombic structure. All the observed modes show a decrease in wavenumber with rise in temperature, except the B_1g mode (624 cm⁻¹) which shows some anomalous behavior. We tried to correlate the variations in linewidth and position with temperature for the observed modes with the octahedral disorder of FeO₆. Many possibilities are presented to explain the observed results. Copyright © 2010 John Wiley & Sons, Ltd.     

Raman scattering in TlInS2xSe2(1−x) layered mixed crystals (0.25≤x≤1): Compositional dependence of the mode frequencies and line widths

The Raman spectra of TlInS_2xSe_2(1−x) layered mixed crystals were studied for a wide composition range (0.25≤x≤1) in the frequency region 10-360 cm⁻¹ at room temperature. The shift of Raman-active phonon frequencies versus mixed crystals composition x were established. The effect of crystal disorder on the line width broadening of three high-frequency Raman-active modes is reported.