Phonon dispersion and dielectric behaviour of mixed alkali halide crystal NaCl0.5Br0.5

In the present paper we have calculated the phonon dispersion curves and dielectric constants, their volume derivatives and the Gruneisen parameters of the mixed alkali halide NaCl_0.5Br_0.5, using the extended three body force shell model. The results of dielectric constants, their volume derivatives and Gruneisen parameters are found to agree reasonably well with the experimental values, which establishes the validity of the three body charge transfer parameter. With this concept the phonon dispersion curves are obtained in all the three symmetry directions (q,o,o), (q,q,o) and (q,q,q), which will be of interest for experimental workers, since no experimental values have so far been obtained for phonon frequencies.     

Crystal electric field effects in Pr0.5Sr0.5CoO3

The energy structure and temperature evolution of the magnetic excitation spectra of Pr_0.5Sr_0.5CoO₃ are studied by inelastic neutron scattering. The measurements are performed on a polycrystalline sample of Pr_0.5Sr_0.5CoO₃ and its non-magnetic analogue La_0.5Sr_0.5CoO₃ on the high intensity time-of-flight spectrometer IN4 (ILL, Grenoble) in the temperature range 10 K < T < 300 K. The crystal electric field parameters in Pr_0.5Sr_0.5CoO₃ are calculated and the splitting scheme of the 4f ground multiplet of Pr³⁺ ions is determined based on the experimental data.     

Raman scattering from GaAs-Al0.5Ga0.5As-AlAs polytype superlattices

We report the first Raman study of GaAs-Al_0.5Ga_0.5As-AlAs polytype superlattices grown by molecular-beam epitaxy. Folded longitudinal acoustic phonon modes were observed for all the samples. The frequencies agree well with those calculated using an elastic continuum model. The intensities of the folded modes have novel properties, compared with double-constituent superlattices like GaAs-(AlGa)As.     

The ac conductivity and complex impedance of CuO-doped (Ba0.5Sr0.5)TiO3 ceramic

The AC conductivity and complex impedance spectroscopy of CuO-doped (Ba_0.5Sr_0.5)TiO₃ ceramic were investigated. X-ray diffraction analysis showed that CuO-doped (Ba_0.5Sr_0.5)TiO₃ has a perovskite structure without any pyrochlore phase. Frequency dependent dielectric permittivity was discussed at a different temperature range. The activation energy was calculated and discussed through the Arrehnius equation from the ac conductivity with different frequency plots. CuO-doped (Ba_0.5Sr_0.5)TiO₃ ceramics have a negative temperature coefficient of resistivity. Dependence of impedance spectroscopy on frequency and temperature showed that the conduction process in the CuO-doped (Ba_0.5Sr_0.5)TiO₃ ceramic follows the thermally activated conduction mechanism.     

Ab initio study of Os0.5W0.5B2, Re0.5W0.5B2, and Os0.5Re0.5B2 with high shear modulus

By using first‐principles calculations, the authors investigate the structural, mechanical, and electronic properties of experimentally synthesized Os_0.5W_0.5B₂. The calculated structural parameters and elastic properties are in good agreement with the experimental results. In addition, two new 5d transition‐metal diborides (Re_0.5W_0.5B₂ and Os_0.5Re_0.5B₂) are predicted to have promising large shear moduli. The latter mainly come from the non‐uniform distribution of valence charge density, which raises the value of the shear moduli. We discuss potentially high hardness in these materials. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Ab initio calculation of the ferroelectric phase transition in disordered and ordered PbSc0.5Ta0.5O3 and PbSc0.5Nd0.5O3 solid solutions with the use of a model Hamiltonian

To describe the ferroelectric phase transition in ordered and disordered PbSc_0.5Ta_0.5O₃ (PST) and PbSc_0.5Nd_0.5O₃ (PSN) solid solutions, a model Hamiltonian is written in the local-mode approximation, in which long-range dipole-dipole and short-range interactions of local modes are taken into account. The Hamiltonian parameters are determined from the set of energies of a series of distorted structures, calculated within the nonempirical generalized Gordon-Kim model. The statistical mechanics of the systems with a model Hamiltonian is investigated by the Monte Carlo method. It is revealed that PSN solid solutions undergo a transition to the ferroelectric rhombohedral phase through an intermediate phase, existing in a narrow temperature range. PST solid solutions undergo a ferroelectric phase transition directly from the paraelectric cubic to the ferroelectric rhombohedral phase. Original Russian Text ? V.I. Zinenko, N.G. Zamkova, 2008, published in Zhurnal éksperimental’noĭ i Teoreticheskoĭ Fiziki, 2008, Vol. 133, No. 3, pp. 622–631.     

Determination of elastic constants of Na0.5Bi0.5TiO3 from ab initio calculations

Elastic constants and bulk modulus for the tetragonal, rhombohedral, and cubic phase of Na_0.5Bi_0.5TiO₃ crystal were calculated from the first principles. From the calculated elastic constants, other structural properties such as bulk modulus, shear modulus, Young's modulus, and Poisson's ratio can be derived using respective relationships from Voight–Reuss–Hill approximation; bulk modulus was calculated as an example in this article. It was shown that elastic constants show different behavior for compression and elongation. The different values of elastic constants have been calculated for the direction parallel to the bismuth layer (crystallographic a(b)-axis) and the perpendicular direction (crystallographic c-axis). It seems to be caused by bismuth layer structure oxides of Na_0.5Bi_0.5TiO₃ crystal.     

Low-temperature magnetic properties of HoMn0.5Co0.5O3 single crystals

The magnetic behavior of a HoMn_0.5Co_0.5O₃ single crystal grown by electrochemical deposition was studied by measuring magnetization in the temperature range 5–300 K in magnetic fields of up to 50 kOe. The results obtained are treated within a model of the two-phase magnetic state of a crystal. A comparative analysis of the magnetic properties of HoMn_0.5Co_0.5O₃ and LaMn_0.5Co_0.5O₃ single crystals was carried out.     

High-temperature impedance spectroscopy of BaFe0.5Nb0.5O3 ceramics doped with Bi0.5Na0.5TiO3

Bi_0.5Na_0.5TiO₃ (BNT)-doped BaFe_0.5Nb_0.5O₃ (BFN) ceramics were synthesized by a two-step solid-state reaction. Temperature dependence of dielectric properties measured at different frequencies was investigated over broad temperature and frequency ranges. Impedance spectroscopy and universal dielectric response were employed to study the relaxation behavior and conductivity mechanism of the ceramics in a frequency range from 40 Hz to 100 MHz and a temperature range from 300 K to 800 K. The complex plane impedance data revealed the bulk and grain boundary contributions toward conductivity processes in the form of semicircular arcs. The high-temperature conductivity of ceramics is attributable to thermally activated second ionized oxygen vacancy.     

Bi0.5Ba0.5FeO3 陶瓷的电性能及阻抗分析

以传统的固相反应法制备了Bi_0.5Ba_0.5FeO₃陶瓷,并采用X射线衍射仪、扫描电子显微镜、直流阻温测试仪和交流阻抗分析仪测试了Bi_0.5Ba_0.5FeO₃陶瓷的微结构和电性能.分析结果表明:Bi_0.5Ba_0.5FeO₃陶瓷具有立方钙钛矿结构,颗粒尺寸约1.0 μm;在16—280 ℃范围内,Bi_0.5Ba_0.5FeO₃陶瓷表现出明显的负温度系数热敏效应,其热敏常数、活化能分别为6490 K及0.558 eV;介电温谱揭示,在280 ℃下Bi_0.5Ba_0.5FeO₃陶瓷材料没有出现相变行为.对于交流阻抗谱,采用3个串联的RQ(R与Q为并联)等效部件来拟合分析,拟合结果表明拟合数据与实验数据高度匹配,且这3个等效部件分别代表晶界、晶粒和晶壳的贡献.3个部件中,晶粒对陶瓷电阻阻值的影响最大,晶壳贡献次之,晶界最小,且3个部件电阻值都显示出负温度系数效应.在25—115 ℃范围内,电学模量虚部峰频与阻抗虚部峰频始终不匹配,意味着Bi_0.5Ba_0.5FeO₃陶瓷体内部一直表现出局域导电机理. 关键词： 0.5Ba_0.5FeO₃陶瓷')" href="#">Bi_0.5Ba_0.5FeO₃陶瓷 电性能 阻抗分析     

Structural investigation of Si0.5Ge0.5 alloy for optoelectronic applications: Ab initio study

The structural, electronic and optical properties of the binary silicon–germanium alloy have been investigated using the projector augmented-wave (PAW) calculations with a powerful VASP package (Vienna ab initio simulation package). The structural properties of Si_0.5Ge_0.5 alloy have been calculated using total energy calculations and compared with our empirical model of bulk modulus. The electronic band structure and density of state of Si_0.5Ge_0.5 alloy show that the conduction band minimum (CBM) is located at the X point and the valence band maximum (VBM) is located at the Г point, resulting in indirect (Г–X) energy band gap of 0.48 eV. The results of the refractive index and optical dielectric constant of Si_0.5Ge_0.5 alloy are also obtained. The PAW's results are in good agreement with experimental, theoretical and our model results.     

Theoretical investigations on the elastic and thermodynamic properties of Ti2AlC0.5N0.5 solid solution

We have performed theoretical studies on the elastic and thermodynamic properties of the solid solution: Ti₂AlC_0.5N_0.5. The lattice parameters, elastic constants, bulk, shear, Young's moduli, Poisson's ratio and Debye temperature were calculated and compared with those of the end members, Ti₂AlC and Ti₂AlN. The temperature dependence of the bulk moduli, thermal expansion coefficient and specific heats of Ti₂AlC_0.5N_0.5 were obtained from the quasi-harmonic Debye model. The calculated elastic and thermodynamic properties were compared with experimental data.     

Elastic and electronic properties of a new MAX compound (Cr0.5V0.5)2GeC from first-principles calculations

Based on first-principles calculations, we have investigated the elastic properties and electronic structure of a new MAX compound (Cr_0.5V _0.5)₂GeC. The obtained lattice parameters agree very well with available experimental and theoretical data. Elastic constants are calculated, then the mechanical properties such as compressibility, ductility and stiffness, especially elastic anisotropy of (Cr_0.5V _0.5)₂GeC are discussed in detail. The calculated charge density and density of state exhibit a mixture of covalent and ionic features in (Cr_0.5V _0.5)₂GeC due to the strong hybridization of C 2p with Cr 5d and V 4d states. The coexistence of the stronger and stiffer Cr–C and V–C covalent bonds reveals the underlying mechanism for the higher bulk modulus of (Cr_0.5V _0.5)₂GeC.     

半掺杂Sm0.5Ca0.5MnO3体系的电荷有序和再入型自旋玻璃行为

研究了半掺杂锰氧化物Sm_0.5Ca_0.5MnO₃体系的结构、输运和磁特性，结果表明，在半掺杂情况下，该体系呈现O′类正交结构，表明体系存在典型的Jahn-Teller效应畸变；输运结果在整个测量温区均呈现半导体导电行为，没有出现金属－绝缘体(M-I)转变和CMR效应；电荷有序转变发生在T=270K左右，反铁磁转变温度出现在200K附近，且表现出典型的再入型自旋玻璃(spin-glass)行为，自旋玻璃转变温度T_SG在4 关键词： 自旋玻璃 电荷有序 负磁化现象 多相竞争     

Energy sublevels in an Al0.5Ga0.5As/GaAs/Al0.5Ga0.5As quantum wire

We report the successful fabrication of a V-grooveAl_0.5Ga_0.5As/GaAs/Al_0.5Ga_0.5As quantum wire system and the temperature-dependent photoluminescence (PL) measurement. The PL spectra are dominated by four features at 681, 642, 635 and 621 nm attributed to the luminescences from quantum wire, top, vertical and side-wall well regions by micro-PL measurements. By the calculations of the energy structure, discrete states (localized sublevels) in the quantum wire region and continuum states (extended along the side-wall and vertical quantum wells) in side-wall and vertical quantum wells have been obtained in both the conduction and valence bands. The calculated excitation energies explain very well the peak positions and their temperature dependence in the photoluminescence measurements.     

Crystal structure and the magnetic state of Pr0.5Sr0.5Co0.5Fe0.5O3

The magnetic properties and crystal structure of the Pr_0.5Sr_0.5Co_0.5Fe_0.5O₃ compound are studied by neutron and x-ray diffractions using synchrotron radiation. These measurements show that this compound is a dielectric spin glass with a magnetic moment freezing temperature of about 70 K. As temperature decreases in the range 30–95 K, a structure phase transition of the first order occurs with an increase in the symmetry from orthorhombic (space group Imma) to tetragonal (space group I4/mcm). It is assumed that the transition is caused by a change in the 4f electron configuration of the Pr³⁺ ions.     

Analysis of low temperature specific heat in Nd0.5Sr0.5MnO3 and R0.5Ca0.5MnO3 (R=Nd,Sm, Dy and Ho) compounds

We report on the specific heat C(T) of doped manganites Nd_0.5Sr_0.5MnO₃, Nd_0.5Ca_0.5MnO₃, Sm_0.5Ca_0.5MnO₃, Dy_0.5Ca_0.5MnO₃ and Ho_0.5Ca_0.5MnO₃ in the temperature range 2?T?300 K using modified rigid ion model (MRIM). The present specific heat results are in general satisfactory agreement with experimental data except at very low temperatures (i.e. T?12 K). Also a sharp peak observed in the experimental results for these compounds around 5 K could not be revealed by our computed results as they arise due to Schottky-like anomaly. Besides, we have reported the cohesive and the thermal properties of these compounds. The results obtained by us are discussed in detail.     

Sound velocity in La0.5Ca0.5MnO3

In this Letter the microscopic theory of the relative change in velocity of sound with temperature of La_0.5Ca_0.5MnO₃ is reported. The phonon Green function is calculated using the Green function technique of Zubarev in the limit of zero wave vector and low temperature. The lattice model electronic Hamiltonian in the presence of the phonon interaction with hybridization between the conduction electrons and the l-electrons is used. The relative change in velocity of sound at various temperatures is studied for different model parameters namely the position of the l-level, the effective phonon coupling strength and hybridization strength. The phonon anomalies observed experimentally at different temperatures are explained theoretically. An abrupt change in velocity at Neel temperature (TN) is observed clearly. It is observed that different parameters influence the velocity of sound.     

Phase transitions in PbSc0.5Ta0.5O3

Ordered and partially ordered PbSc_0.5Ta_0.5O₃ ferroelectric single crystals are studied by diffraction, electrophysical, and optical methods. X-ray diffraction and electrophysical methods indicate the presence of a phase transition in the low-temperature range (at T = ?40°C).     

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.