A Global Investigation About Hard Core Attractive Yukawa Approximation and Adhesive Hard Sphere Approximation for Structure of Colloidal Dispersion Systems

The accuracy of hard core attractive Yukawa (HCAY) potential and adhesive hard sphere (AH) potential in representing the structure factor of short range square well potential and Asakura and Oosawa (AO) depletion potential is examined by comparing theoretical predictions with the existing simulation data and the present numerical results from the non-linear optimized random phase approximation closure for Ornstein-Zernike equation. For the case of square-well (SW) potential, it is shown that the structure factor of HCAY potential based on a recently proposed semi-analytical expression for the radial distribution function can describe the structure factor of SW potential with reduced well width λ≤2 only if the reduced contact potential βε_SW≤0.25, while the analytical expression for the structure factor of AH potential under Percus-Yevick (PY) approximation completely fails for the case of λ>1.2. For the case of AO depletion potential, the domain of validity of both HCAY potential and AH potential is complementary. With the above analysis and considering the solid-liquid transition of the AH potential with an adhesive parameter τ below 1.31 cannot be predicted by modified weighted density approximation, the role played by the HCAY potential about the mapping manipulation should not be ignored.     

Mixing rules and effective potentials in gaseous mixtures

We generate exact mixing rules for dilute gaseous mixtures with nonconformal interactions by introducing an adequate effective potential. The general mixing rule leads to several approximations of the van der Waals type. The work uses nonconformal model pair potentials that accurately describe the pure fluid properties. The validity of the approximate mixing rules is assessed by comparison with exact results for binary mixtures over wide ranges of temperature and composition. Large differences in energy, size and potential profile are considered. The simplest mixing rules are straightforward generalizations of the van der Waals rules and one version, based on a square-well (SW) approximation, performs with high precision for all systems except for those with extreme differences in molecular size. The SW mixing rule is used to predict excess virial coefficients of mixtures involving Ar, Kr, H₂ and CF₄.     

Heating Mechanism of Self-Interaction of Potential Surface Waves in a Warm Nonisothermal Plasma Bounded by Metal

The influence of electrons heating in the high-frequency potential surface wave (SW) field on dispersion properties of the considered SW is studied in this paper. High-frequency SW propagate at the interface between a warm nonisothermal plasma and a metal. The nonlinear dispersion relation for the SW is derived and investigated. The obtained results are valid in both semiconductor and gaseous plasmas in a weak heating approximation.     

Theoretical study on electronic structure and thermoelectric properties of PbS_xTe_(1-x)(x = 0.25, 0.5, and 0.75) solid solution

The electronic structure and thermoelectric(TE) properties of PbS_xTe_(1-x)(x = 0.25, 0.5, and 0.75) solid solution have been studied by combining the first-principles calculations and semi-classical Boltzmann theory. The special quasirandom structure(SQS) method is used to model the solid solutions of PbS_xTe_(1-x), which can produce reasonable electronic structures with respect to experimental results. The maximum zT value can reach 1.67 for p-type PbS0.75Te0.25 and 1.30 for PbS0.5Te0.5 at 800 K, respectively. The performance of p-type PbS_xTe_(1-x) is superior to the n-type ones, mainly attributed to the higher effective mass of the carriers. The z T values for PbS_xTe_(1-x) solid solutions are higher than that of pure Pb Te and Pb S, in which the combination of low thermal conductivity and high power factor play important roles.     

Two-channel waveguide modulator based on surface wave propagating in a semiconductor-metal thin-film structure

The results of theoretical investigations of two-channel waveguide modulator based on Surface Wave (SW) propagation are presented. The structure studied consists of twon-type semiconductor waveguide channels separated from each other by a dielectric gap and coated by a metal. The SW propagates at the semiconductormetal interface across an external magnetic field which is parallel to the interface. An external de voltage is applied to the metal surface of one channel to provide a small phase shift between two propagating modes. In a coupled mode approximation, two possible regimes of operation of the structure, namely as a directional coupler and as an electro-optical modulator, are considered. Our results suggest new applications in millimeter and submillimeter wave solid-state electronics and integrated optics.     

Role of hydrogen in the absorption of ionizing radiation energy by a metal-hydrogen system

Ab initio calculations of the electronic structure of pure Pd, pure Ti, and PdH_x and TiH_x (x = 1, 2, 3) systems are performed within the local density approximation. It is found that the electronic subsystem of metals containing dissolved hydrogen increases their capacity to absorb the energy of electromagnetic radiation and accumulate it for a longer time than pure metals. These two factors promote the nonequilibrium migration of hydrogen atoms and their release from metals upon exposure to ionizing radiation.     

Hydrogen induced changes in the crystal structure and magnetic properties of UCoGe

Hydrogen pressure of 0.5-140 bar has been applied to synthesize hydrides of UCoGe. Besides an α hydride crystallizing in the structure type of the parent compound, which loses the weak ferromagnetism found in pure UCoGe, two distinctly different β hydrides were identified. The almost pure β hydride (UCoGeH(1.7)) is a ferromagnet below T(C) = 50 K. The highest H(2) pressures (> 130 bar) produce admixture of another hydride called β' hydride, with less H/f.u. and T(C) = 8 K, obtained presumably as a decay product of a full hydride UCoGeH(2.0) unstable at ambient conditions. The value of the Sommerfeld coefficient of electronic specific heat γ increases over 100 mJ mol(-1) K(-2) for the magnetic hydrides.     

Entropy of a two-component fluid in a square-well model

An analytical expression valid for two approximations, notably, the random phase approximation (RPA) and the mean spherical approximation (MSA), is derived for entropy of a two-component system with the pair potential of a square well (SW). This expression is applied to calculate the excess entropy of mixing of the Na-K and Na-Cs equiatomic compositions. It is shown that the use of the SW model leads to better results than the application of the hard-sphere model. The MSA gives better convergence with the experiment compared with the RPA.     

Propagation of shock waves in a medium with the Rayleigh energy release mechanism

The effect of the familiar Rayleigh mechanism of energy release in an elastic medium (which plays an important role, in particular, in gas discharge plasma) on the structure of a running shock wave (SW) is considered in the general case in the 1D approximation. The equation describing the propagation of the SW in this case is derived. An analytic solution to this equation is obtained for small values of the parameter characterizing the properties of the medium. The type of the solution for different signs of this parameter and for its values modulo equal to unity is analyzed. It is found that, for positive values of this parameter, a SW in the form of a step is suppressed in such a medium and degenerated into a perturbation in the form of a hump. On the contrary, for negative values of the parameter, the SW is enhanced. It is found that a stationary solution exists in the system of coordinates associated with the SW propagation in a medium with the Rayleigh energy release mechanism only if the boundary of the medium lies downstream from the shock layer. The position of this boundary corresponds to the so-called critical energy supply and the local Mach number is equal to unity at this point. For a positive value of the parameter of the medium with the Rayleigh energy release mechanism, the equation of propagation has no stationary solution for any position of the boundary of the medium upstream from the shock layer when the value of the parameter exceeds a certain limiting value. The results make it possible to analyze the features of SW propagation in a weakly ionized gas discharge plasma.     

Dynamics of magnetic defects in heavy fermion LiV2O4 from stretched exponential 7Li NMR relaxation

7Li NMR measurements on LiV2O4 from 0.5 to 4.2 K are reported. A small concentration of magnetic defects within the structure drastically changes the nuclear magnetization relaxation versus time from a pure exponential as in pure LiV2O4 to a stretched exponential, indicating glassy behavior of the magnetic defects. The stretched exponential function is described as arising from a distribution of 7Li nuclear spin-lattice relaxation rates and we present a model for the distribution in terms of the dynamics of the magnetic defects. Our results explain the origin of recent puzzling 7Li NMR literature data on LiV2O4 and our model is likely applicable to other glassy systems.     

Band structure of a new (16–18 K) superconductor LiFeAs compared to Li<Subscript>0.5</Subscript>FeAs and LiCoAs

The band structure of a new (16–18 K) superconductor LiFeAs, as a possible first representative of the third (the so-called 111) group of phases, which, along with the groups of four-component 1111 oxyarsenides LnOFeAs and three-component 122 arsenides AFe₂As₂, belong to the family of new high-temperature (26–56 K) FeAs superconductors, has been studied using the ab initio full-potential augmented-plane-wave method and the generalized-gradient approximation. The structure, energy bands, densities of state, Fermi surface, low-temperature electron specific heat γ, and molar Pauli magnetic susceptibility for LiFeAs are discussed and compared to similar data for the systems simulating the hole (Li_0.5FeAs) and electron (LiCoAs) doping of LiFeAs.     

四方和正交以及单斜相K0.5Na0.5NbO3的结构稳定性和电子结构的第一性原理研究

采用基于密度泛函理论框架下的第一性原理超原胞方法和虚晶近似方法, 在局域密度近似和广义梯度近似下, 对四方和正交以及单斜相K_0.5Na_0.5NbO₃的能量和原子结 构以及电子结构进行了系统的研究. 计算结果表明三种K_0.5Na_0.5NbO₃相的能量差别较小, 这与实验上它们之间容易发生相转化是一致的. 进一步发现单斜相的能量比四方相和正交相低, 说明单斜相结构更加稳定, 并且理论计算的结构参数与实验值符合得很好. 电子结构结果也表明单斜相的键合作用比四方相和正交相键合作用更强, 进一步说明单斜相结构更加稳定. 关键词： 铌酸钾钠 四方相 单斜相 密度泛函理论     

Superconductivity in Nb.95Ta.05Se3

We have measured the resistivity of NbSe₃ doped with 5% Ta from room temperature down to 0.5K and compared our results with similar measurements on pure NbSe₃. The pure sample remains normal to the lowest temperature (0.5K), whereas the doped sample has a sharp transition to the superconducting state with T_c = 1.5 ± 0.2 K. Measurements of the critical magnetic field indicate that the Ta doped samples are homogeneous, anisotropic three dimensional superconductors.     

Intrinsic luminescence of rare-earth oxyorthosilicates

The spectra and decay kinetics of luminescence and the excitation and reflection spectra of the luminescence of orthosilicates A ₂SiO₅ (A = Y, Lu, Sc, Gd), both nominally pure and doped with cerium, are measured using time-resolved VUV spectroscopy in the ranges of energies ?ν = 1.5–16 eV and temperatures T = 8–3000 K. The band structure of the crystals is calculated in the local electron density approximation (LDA). The origin of the intrinsic luminescence in the crystals studied is established, and the assumption regarding the existence of self-trapped excitons and their structure is made.     

Intense interactions of molecules with a short-wavelength electromagnetic radiation field: I. The fundamentals of the nonadiabatic theory

The intense interactions between short-wavelength (SW) electromagnetic radiation with a wavelength λ ≥ 1 Å and intensity up to 10¹⁴ W/cm² and simple and polyatomic molecules are studied with the coherent excitations of high-lying Rydberg and autoionizing states taken into account. The Hamiltonian of a system “molecule + SW radiation” is obtained by using the methods of quantum electrodynamics. Conditions for the applicability of the dipole approximation to describe the interactions of molecules with radiation of the UV, VUV, XUV, and soft X-ray range are found. The fundamentals of the theory of resonance scattering of SW radiation from diatomic, triatomic, and symmetric-and asymmetric-top polyatomic molecules are outlined.     

Quasi-one-dimensional K-O chain in PTCDA thin films: evidence from first-principles calculations

Using density functional theory calculations we have found that K atoms in a PTCDA (3,4:9,10-perylenetetracarboxylic dianhydride) crystal form a quasi-one-dimensional (1D) K-O chain interacting with carboxylic oxygen of the terminal anhydride groups of PTCDA. The K-K distance in the chain (3.72 Angstrom) is commensurate to the periodicity of the organic semiconductor. We obtain that the K-O structure is stabilized by charge transfer from K to PTCDA molecules, forming prevalently ionic bonds: the electronic density of the chemistry induced gap states is essentially delocalized on the perylene core of PTCDA, while potassium appears spoiled of its charge. Band dispersion along the direction of molecular stack is evaluated to be 0.2 eV in pure PTCDA crystal and 0.5 eV in the K-doped system, confirming that the interaction occurs between different molecular planes.     

Optoelectronic properties of LixAxNbO3 (A=Na, K, Rb, Cs, Fr) crystals

The structural and optoelectronic properties of Li_xA_xNbO₃ (A=Na, K, Rb, Cs, Fr and x=0, 0.5) compounds have been investigated by the generalized gradient approximation within density functional theory. The calculated fundamental direct band gap of pure LiNbO₃ is 3.32 eV. It is found that the substitution of alkali elements drastically change the optoelectronic nature of the compound from direct to indirect bandgap semiconductor and the fundamental gap also decreases. The nature of the compound is ionic with strong bonds between alkali ions and O, while there are partial covalent bonds between Nb and O. The calculated static refractive index of pure LiNbO₃ is 2.43 for the perpendicular plane to the c-axis, while 2.37 for the parallel plane to the c-axis. So these values are intensively dependent on the substitution of alkali metals. The calculated electron energy loss spectra are in good agreement with the experimental results. It also predicts some extra interesting peaks, which have not been observed in experiments.     

The itinerant electron metamagnetism for ScCo2, YCo2 and LuCo2

Electronic structure of d-electrons under external magnetic field is calculated for ScCo₂, YCo₂ and LuCo₂ in the self-consistent tight-binding approximation and the field dependence of the induced moment is estimated in the Hartree-Fock approximation. The critical field of the metamegnetic transition for these compounds is evaluated at 0 K.     

温度相关的微波频率下氯化钠水溶液介电特性

针对NaCl水溶液(0.001–0.5 mol/L)介电特性, 实验调查了频率(200–6.25 GHz), 温度(293–353 K)、 浓度相关复介电常数. 结果表明: 频率增大的过程中虚部呈逐渐减小的趋势, 高温使离子扰动增大, 破坏了溶液内部水分子四面体结构和氢键构象而使介电常数实部减小. 与纯水相比, 溶液的损耗角正切在高温353 K低频区下降明显. 同时发现2.45和5.8 GHz的复介电常数随温度变化的温度窗效应, 温度窗效应导致微波加热时耗散功率的振荡变化, 温度分布不均匀现象在实验中得以证实. 关键词： 微波 复介电常数 介电特性 高温探头     

Preparation of self-ordered molecular layers by pulse injection

We have used the pulse injection technique for the preparation of ordered molecular layers of Cu-TBPP molecules, avoiding any heating procedure of the molecules for their deposition. The controlled removal of the pure solvent is characterized by thermal desorption spectroscopy and is proved by the observation of large areas of clean self-ordered molecular layers by scanning tunnelling microscopy at 8 K after pulse injection and subsequent annealing. A comparison with results obtained by conventional deposition by sublimation reveals an equivalent appearance of the molecules, which is dominated by the lateral phenyl groups. The molecular structure of the Cu-TBPP layer is characterized and different domains are found which show the influence of the copper substrate on the growth orientation.