Phonon density of states and phonon dispersion of superconducting MgB2

For the superconductor MgB2, we have calculated the phonon density of states （DOS）, phonon dispersion and Eliashberg function throughout the Brillouin zone （BZ）, using an empirical potential model. The calculated values are consistent with the theoretical and experimental values. The calculated results show our empiricalpotential model is available for MgB2.     

Molecular dynamics study for the melting curve of MgO at high pressure

Shell-model molecular dynamics method is used to study the melting temperatures of MgO at elevated temperatures and high pressures using interaction potentials. Equations of state for MgO simulated by molecular dynamics are in good agreement with available experimental data. The pressure dependence of the melting curve of MgO has been calculated. The surface melting and superheating are considered in the correction of experimental data and the calculated values, respectively. The results of corrections are compared with those of previous work. The corrected melting temperature of MgO is consistent with corrected experimental measurements. The melting temperature of MgO up to 140GPa is calculated.     

Advantage analysis of PMN-PT material for free-flooded ring transducers

The acoustic radiation characteristics of free-flooded ring transducers made of PZT4 and PMN-PT materials are calculated and compared.First,the theoretical formulae for free-flooded ring transducers are studied.The resonant frequencies of a transducer made of PZT4 and PMN-PT materials are calculated.Then,the transmitting voltage responses of the free-flooded ring transducers are calculated using the finite element method.Finally,the acoustic radiation characteristics of the free-flooded ring transducers are calculated using the boundary element method.The calculated results show that the resonant frequencies of the free-flooded ring transducer made of PMN-PT are greatly reduced compared with those made of PZT4 with the same size.The transmitting voltage response of the transducer made of PMN-PT is much higher than that of the transducer made of PZT4.The calculated 3-dB beamwidth of the acoustic radiated far-field directivity of the free-flooded ring transducer made of PZT4 at the resonant frequency 1900 Hz is 63.6 and that of the transducer made of PMN-PT at the resonant frequency 1000 Hz is 64.6.The comparison results show that the free-flooded ring transducer made of PMN-PT material has many advantages over that made of PZT4.The PMN-PT is a promising material for improving the performance of free-flooded ring transducers.     

Ground State Properties of Superheavy Nuclei in Macroscopic-Microscopic Model

The ground state properties of superheavy nuclei are systematically calculated by the macroscopic- microscopic （MM） model with the Nilsson potential. The calculations well produced the ground state binding energies, α-decay energies, and half lives of superheavy nuclei. The calculated results are systematically compared with available experimental data. The calculated results are also compared with theoretical results from other MM models and from relativistic mean-field model. The calculations and comparisons show that the MM model is reliable in superheavy region and that the MM model results are not very sensitive to the choice of microscopic single-particle potential.     

EXCITON ENERGY OF THE InAs/GaAs SELF-ASSEMBLED QUANTUM DOT IN A SEMICONDUCTOR MICROCAVITY

We report on the theoretical study of the interaction of the quantum dot (QD) exciton with the photon waveguide models in a semiconductor microcavity. The InAs/GaAs self-assembled QD exciton energies are calculated in a microcavity. The calculated results reveal that the electromagnetic field reduces the exciton energies in a semiconductor microcavity. The effect of the electromagnetic field decreases as the radius of the QD increases. Our calculated results are useful for designing and fabricating photoelectron devices.     

First-principles study of lattice dynamics and thermodynamics ofosmium under pressure

We have performed the first-principles linear response calculations of the lattice dynamics, thermal equation of state and thermodynamical properties of hcp Os metal by using the plane-wave pseudopotential method. The thermodynamical properties are deduced from the calculated Helmholtz free energy by taking into account the electronic contribution and lattice vibrational contribution. The phonon frequencies at Gamma point are consistent with experimental values and the dispersion curves at various pressures have been determined. The calculated volume, bulk modulus and their pressure derivatives as a function of temperature are in excellent agreement with the experimental results. The calculated specific heat indicates that the electronic contribution is important not only at very low temperatures but also at high temperatures due to the electronic thermal excitation. The calculated Debye temperature at a very low temperature is in good agreement with experimental values and drops to a constant until 100~K.     

Electronic structures and thermoelectric properties of solid solutions CuGa_(1-x) In_xTe_2 : A first-principles study

The electronic structures of solid solutions CuGal_xlnxTe2 are systematically investigated using the full-potential all-electron linearized augmented plane wave method. The calculated lattice parameters almost linearly increase with the increase of the In composition, which are in good agreement with the available experimental results. The calculated band structures with the modified Becke-Johnson potential show that all solid solutions are direct gap conductors. The band gap decreases linearly with In composition increasing. Based on the electronic structure calculated, we investigate the thermoelectric properties by the semi-classical Boltzmann transport theory. The results suggest that when Ga is replaced by In, the bipolar effect of Seebeck coefficient S becomes very obvious. The Seebeck coefficient even changes its sign from positive to negative for p-type doping at low carrier concentrations. The optimal p-type doping concentrations have been estimated based on the predicted maximum values of the power factor divided by the scattering time.     

First-Principles Calculations of Elastic and Thermal Properties of Molybdenum Disilicide

The first-principles plane-wave pseudopotential method using the generalized gradient approximation within the framework of density functional theory is applied to anaylse the equilibrium lattice parameters, six independent elastic constants, bulk moduli, thermal expansions and heat capacities of MoSi2. The quasi-harmonic Debye model, using a set of total energy versus cell volume obtained with the plane-wave pseudopotential method, is applied to the study of the elastic properties, thermodynamic properties and vibrational effects. The calculated zero pressure elastic constants are in overall good agreement with the experimental data. The calculated heat capacities and the thermal expansions agree well with the observed values under ambient conditions and those calculated by others. The results show that the temperature has hardly any effect under high pressure.     

Density-functional theory investigation of electronic structure, elastic properties, optical properties, and lattice dynamics of BazZnWO6

The electronic structures, optical dielectric functions, elastic properties, and lattice dynamics of Ba2ZnWO6 have been investigated by using the generalized gradient approximation. The density of states and distributions of charge density show that O and Ba tend toward ionic bond, but O and W or Zn display the covalent bond character. The calculated energy band structure shows that Ba2ZnWO6 is a wide indirect band gap semiconductor. The static value 2.28 of the refractive index is attained. The analysis of the elastic properties of Ba2ZnWO6 indicates a rather weak elastic anisotropy. The phonon dispersion is calculated, suggesting no structural instability, which is agreement with the recent low temperature neutron diffraction experiments. The mensurability Cv （phonon heat capacity） as the function of the temperature is also calculated to judge our results for future experiment.     

The response of temperature and hydrostatic pressure of zinc-blende GaxIn1-xAs semiconducting alloys

<正>The electronic band structure of Ga_xIn_1-xAs alloy is calculated by using the local empirical pseudo-potential method including the effective disorder potential in the virtual crystal approximation.The compositional effect of the electronic energy band structure of this alloy is studied with composition x ranging from 0 to 1.Various physical quantities such as band gaps,bowing parameters,refractive indices,and high frequency dielectric constants of the considered alloys with different Ga concentrations are calculated.The effects of both temperature and hydrostatic pressure on the calculated quantities are studied.The obtained results are found to be in good agreement with the available experimental and published data.     

A modified explanation of cold nuclear matter effects on J/ψ production in p+A collisions

A modified explanation of the cold nuclear matter(CNM) effects on J/ψ production in p+A collisions is presented in this paper.The advantage of the modified explanation is that all the CNM effects implemented in this model have clear physical origins and are mostly centered on the idea of multiple parton scattering.With the CNM effects presented in this paper, we calculated the nuclear modification factor Rp A in J/ψ production under different collision energies.The results are compared with the corresponding experiment data and the factors calculated with classic nuclear effects.The factors calculated with CNM effects presented in this paper can accurately reproduce almost all existing J/ψ measurements in p-A collisions, which is much better than results obtained with the factors calculated with classic nuclear effects.The new model is therefore a more suitable approach to explain CNM effects in the hardproduction of quarkonium.     

First-principles study of the structural, elastic, electronic, optical, and vibrational properties of intermetallic Pd2Ga

The structural,elastic,electronic,optical,and vibrational properties of the orthorhombic Pd2Ga compound are investigated using the norm-conserving pseudopotentials within the local density approximation in the frame of density functional theory.The calculated lattice parameters have been compared with the experimental values and found to be in good agreement with these results.The second-order elastic constants and the other relevant quantities,such as the Young’s modulus,shear modulus,Poisson’s ratio,anisotropy factor,sound velocity,and Debye temperature,have been calculated.It is shown that this compound is mechanically stable after analysing the calculated elastic constants.Furthermore,the real and imaginary parts of the dielectric function and the optical constants,such as the optical dielectric constant and the effective number of electrons per unit cell,are calculated and presented.The phonon dispersion curves are derived using the direct method.The present results demonstrate that this compound is dynamically stable.     

Accurate measurement of the main refractive indices and thermo-optical coefficients of the calcite crystal

The main refractive indices of calcite crystal are measured by the means of auto-collimation,and the thermo-optical coefficients are calculated.The coefficient expression of SeUmeier equation is obtained by solving Sellmeier equation strictly and the refractive indices of different wavelengths are calculated,which accord with experimental results very well.The measured main refractive indices of calcite at 488-nm wavelength are identical with the values obtained by Sellmeier equation.     

Thermodynamics properties and thermal conductivity of Mg2Pb at high pressure

The thermodynamics properties and thermal conductivity of Mg2Pb at high pressures have been calculated by first-principles.The enthalpy of formation and heat capacity obtained at 0 GPa are in good agreement with the experiments and other theoretical results.The thermal conductivity and coefficient of thermal expansion of Mg2 Pb at high pressure were evaluated.The thermal conductivity presents a second-order polynomial with pressure.The calculated thermal conductivity of Mg2Pb indicates that it is suitable to be used as thermal conductor at 0 K.     

Systematic analysis of fusion barrier heights and positions for proton projectiles using the single folding model

The nuclear potentials between protons and different target nuclei are calculated by using the single folding model with the density-dependent nucleon-nucleon interaction.The fusion barrier heights and positions for proton projectiles fusing with different target nuclei with masses from 51 amu to 139 amu are systematically shown,with charge numbers and root-mean-square radii of the interacting nuclei.The parameterized formulas for the fusion barrier height and position are obtained for proton projectile fusing with the different nuclei.The calculated results of parameterized formulas are compared to empirical values,as well as those of the proximity potential and AkyüzWinther(AW) potential.It is shown that the calculated results agree perfectly with theirs.The parameterized formulas can reproduce the exact barrier heights and positions for proton fusion systems.     

Spectra and electromagnetic transitions of ~(72-84)Kr in the interacting boson model-1

Within the framework of the interacting boson model-1, the energy levels and electromagnetic transitions in ~(72-84)Kr isotopes are calculated. The structures of the eigenstate and Hamiltonian matrix for some low-lying states are also calculated. The calculated results are compared with available experimental data, and the results are generally in good agreement. The present study shows that the ~(72,74,76,80,82,84)Kr isotopes are in the transition from U(5)→ S U(3), and ~(78)Kr is in the transition from U(5)→O(6).     

Calculation of High Frequency Complex Permeability of Carbonyl Iron Flakes in a Nomagnetic Matrix

The carbonyl iron flakes are fabricated by high-energy ball milling. The effective permeability is measured and calculated for the composite consisting of flakes embedded in a nonmagnetic matrix. The magnetic flakes with a shape anisotropy and random spatial distribution of normal direction are considered to calculate the complex permeability of magnetic flake materials. Its analytical model is derived from the Landau-Lifshitz-Gilbert equation and Bruggeman ＇s effective medium theory. The calculated results agree well with the experiment.     

Ab initio calculations of the elastic, electronic, optical, and vibrational properties of PdGa compound under pressure

The structural, elastic, electronic, optical, and vibrational properties of cubic PdGa compound are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the framework of the density functional theory. The calculated lattice constant has been compared with the experimental value and has been found to be in good agreement with experimental data. The obtained electronic band structures show that PdGa compound has no band gap. The second-order elastic constants have been calculated, and the other related quantities such as the Young’s modulus, shear modulus, Poisson’s ratio, anisotropy factor, sound velocities, and Debye temperature have also been estimated. Our calculated results of elastic constants show that this compound is mechanically stable. Furthermore, the real and imaginary parts of the dielectric function and the optical constants such as the electron energy-loss function, the optical dielectric constant and the effective number of electrons per unit cell are calculated and presented in the study. The phonon dispersion curves are also derived using the direct method.     

DFT Investigation of Structural,Electronic,Elastic and Optical Properties of SrMO_4(M=Mo and W)

A planes waves pseudo-potential calculations are performed for the SrMO_4(M=Mo and W) compound in order to investigate the structural, electronic, elastic and optical properties. The calculated lattice constants are in good agreement with experiment ones. The electronic structures show that SrMO_4 has a direct band gap situated at Γpoint. The calculated elastic constants indicate that both structures are mechanically stable. The bulk modulus, shear modulus, Young's modulus and Poisson ratio are investigated from the elastic constants, in the same time the anisotropy of the elastic properties is discussed. The imaginary part of the dielectric functions is calculated and the contributions of various transitions peaks are analyzed. Furthermore, the other optical properties such as absorption coefficient I(ω),optical reflectivity R(ω), energy-loss spectrum L(ω), and the refractive index n(ω) have been investigated.     

Line intensities of the asymptotic asymmetric-top radical HO2 at high temperatures

The total internal partition sums were calculated in the product approximation at temperatures up to 5000 K for the asymptotic asymmetric-top HO2 molecule. The calculations of the rotational partition function and the vibrational partition function were carried out with the rigid-top model and in the harmonic oscillator approximation, respectively. Our values of the total internal partition sums are consistent with the data of HITRAN database with -0.14% at 296 K. Using the calculated partition functions, we have calculated the line intensities of υ2 band of HO2 at several high temperatures. The results showed that the calculated line intensities are in very good agreement with those of HITRAN database at temperatures up to 3000 K, which provides a strong support for the calculations of partition functions and line intensities at high temperatures. Then we have extended the calculation to higher temperatures. The simulated spectra of υ2 band of the asymptotic asymmetric-top HO2 molecule at 4000 and 5000 K are also obtained.