Focusing Properties of Fractal Zone Plates with Variable Lacunarity：Experimental Studies Based on Liquid Crystal on Silicon

The focusing properties of fractal zone plates （FZPs） with different structure parameters are studied experimentally. The axial irradiance of FZPs is deduced at n=4. The experimental results are in good agreement with the theoretical prediction. A method to fabricate FZPs with variable structure parameters is mentioned, and the liquid-crystal-on-silicon device is used to implement this experiment. The experimental results indicate that the focal depth of lower order FZPs is larger than that of higher order FZPs.     

Lattice dynamical and thermodynamical properties of ReB2, RuB2, and OsB2 compounds in the ReB2 structure

Structural and lattice dynamical properties of ReB2,RuB2,and OsB2 in the ReB2 structure are studied in the framework of density functional theory within the generalized gradient approximation.The present results show that these compounds are dynamically stable for the considered structure.The temperature-dependent behaviors of thermodynamical properties such as internal energy,free energy,entropy,and heat capacity are also presented.The obtained results are in good agreement with the available experimental and theoretical data.     

Lattice dynamical and thermodynamical properties of ReB₂,RuB₂,and OsB₂ compounds in the ReB₂ structure

Structural and lattice dynamical properties of ReB2,RuB2,and OsB2 in the ReB2 structure are studied in the framework of density functional theory within the generalized gradient approximation.The present results show that these compounds are dynamically stable for the considered structure.The temperature-dependent behaviors of thermodynamical properties such as internal energy,free energy,entropy,and heat capacity are also presented.The obtained results are in good agreement with the available experimental and theoretical data.     

Molecular Dynamic Simulation on Graphitization and Dehydrogenization of Hydrogenated Carbon Films in Vacuum

The thermal stability of hydrogenated carbon films with H fraction from zero to 51.5% is studied by carrying out a molecular dynamical simulation on the annealing process in vacuum. Our simulations show that both graphitization temperature and dehydrogenization temperature decrease with H fraction in the films, which is in good agreement with the available experimental data. The dehydrogenization temperature is found to be much higher than the graphitization temperature. It is indicated that graphitization is the dominant process causing the degeneration of hydrogenated carbon films.     

Fully differential cross sections for C6+ single ionization of helium

The three-Coulomb-wave(3C) model is applied to study the single ionization of helium by 2 MeV/amu C6+ impact.Fully differential cross sections(FDCS) are calculated in the scattering plane and the results are compared with experimental data and other theoretical predictions.It is shown that the 3C results of the recoil peak are in very good agreement with experimental observations,and variation of the position of the binary peak with increasing momentum transfer also conforms better to the experimental results.Furthermore,the contributions of different scattering amplitudes are discussed.It turns out that the cross sections are strongly influenced by the interference of these amplitudes.     

Electronic structure and optical properties of rutile RuO2 from first principles

The systematic trends of electrionic structure and optical properties of rutile (P42 /mnm) RuO2 have been calculated by using the plane-wave norm-conserving pseudopotential density functional theory (DFT) method within the generalised gradient approximation (GGA) for the exchange-correlation potential.The obtained equilibrium structure parameters are in excellent agreement with the experimental data.The calculated bulk modulus and elastic constants are also in good agreement with the experimental data and available theoretical calculations.Analysis based on electronic structure and pseudogap reveals that the bonding nature in RuO2 is a combination of covalent,ionic and metallic bonds.Based on a Kramers-Kronig analysis of the reflectivity,we have obtained the spectral dependence of the real and imaginary parts of the complex dielectric constant (ε1 and ε2,respectively) and the refractive index (n);and comparisons have shown that the theoretical results agree well with the experimental data as well.Meanwhile,we have also calculated the absorption coefficient,reflectivity index,electron energy loss function of RuO2 for radiation up to 30 eV.As a result,the predicted reflectivity index is in good agreement with the experimental data at low energies.     

Molecular Dynamics Simulation of Xe Behavior in U-Mo Alloys Fuel

Classical molecular dynamics simulations are used to investigate the fission gas Xe behavior in a U-Mo alloy fuel matrix. The embedded atom method potential proposed by Smirnova et al. is used to describe the U-Mo-Xe system. The results show that the initial configuration of interstitial Xe atoms in U-Mo alloys is very instable and has a strong tendency to get together and to form a Xe bubble by ejecting the adjacent U atoms and Mo atoms from their former normal lattice sites. The pressure in Xe bubbles is initially quite high and then drops with increasing Xe concentration obviously. The matrix swelling of U-Mo alloys associated with the Xe bubble growth follows approximately a linear relationship with the ratio of Xe to U at low Xe concentration while the rate of swelling increases rapidly at high Xe concentration. The simulation results are in good agreement with the experimental data. The recovery of the damaged structure in the U-Mo alloys matrix is also investigated. It is shown that a damaged structure cannot be recovered completely after a system is relaxed for a long time while still having lots of defects.     

Theoretical studies on the photoionization cross-sections of solid silver

An alternative expression for photoionization cross-section of atoms or molecules and a dielectric influence function （DIF） in a high-density system proposed recently are used to study the photoionization cross-sections of solid silver. It is suggested that a density turning point （DTP） of a photoionized system may be viewed as the critical point where the photoionization properties of atoms in a real system may have a notable change. The results show that the present theoretical photoionization cross-sections are in good agreement with the experimental results of a silver crystal both in structure and in magnitude.     

Pulse collapse and blue-shifted enhanced supercontinuum in a photonic crystal fiber

The blue-shifted supercontinuum generation in a photonic crystal fiber pumped by high peak power femtosecond pulses with a wavelength located in the anomalous dispersion region is investigated experimentally and numerically.The formation of a blue-shifted enhanced supercontinuum due to the pulse collapse is demonstrated.The process of the pulse collapse is measured by using the grating-eliminated no-nonsense observation of ultrafast incident laser light e-fields technique(GRENOUILLE).Numerical simulations in spectral and temporal domains are conducted.The data from the numerical simulations are in good agreement with the experimental results.Our experimental results and numerical simulations show that pulse collapse is the determining factor in the generation of a blue-shifted supercontinuum.     

A modified equation of state for Xe at high pressures by molecular dynamics simulation

The exact equation of state （EOS） for the fission gas Xe is necessary for the accurate prediction of the fission gas behavior in uranium dioxide nuclear fuel, However, the comparison with the experimental data indicates that the applicable pressure ranges of existing EOS for Xe published in the literature cannot cover the overpressure of the rim fission gas bubble at the typical UO2 fuel pellet rim structure. Based on the interatomic potential of Xe, the pressure-volume-temperature data are calculated by the molecular dynamics （MD） simulation. The results indicate that the data of MD simulation with Ross and McMahan＇s potential [M. Ross and A. K. McMahan 1980 Phys. Rev. B 21 1658] are in good agreement with the experimental data. A preferable EOS for Xe is proposed based on the MD simulation. The comparison with the MD simulation data shows that the proposed EOS can be applied at pressures up to 550 MPa and 3 GPa and temperatures 900 K and 1373 K respectively. The applicable pressure range of this EOS is wider than those of the other existing EOS for Xe published in the literature.     

Electronic States and Spatial Charge Distribution of Single Mn Impurity in Diluted Magnetic Semiconductors

The electronic and magnetic properties as well as the spatial charge distribution of single Mn impurity in III--V diluted magnetic semiconductors are obtained when the degeneracy of the p orbits contributed from the four nearest-neighbouring As(N) atoms is taken into account. We show that in the ground state, the Mn spin is strongly antiferromagnetically coupled to the surrounding As(N) atoms when the p-d hybridization V_pd is large and both the hole level E_v and the impurity level E_d are close to the Fermi energy. The spatial charge distribution of the Mn acceptor in the (110) plane is non-spherically symmetric, in good agreement with the recent STM images.     

Electronic Structure and Magnetic Properties of SmCo7-xZrx

The electronic structure and magnetism of SmCo_7-xZr_x alloy are investigated using the spin-polarized MS-X. method. The results show that a few of electrons are transferred to the Sm(5d⁰) orbital due to orbital hybridization between Sm and Co atoms. The exchange interactions between 3d and 5d electrons are more important than the polarization effects of the conductive electrons, thus it is the main reason resulting in the long-range ferromagnetic order in SmCo_7-xZr_x. The Curie temperature of SmCo_7-xZr_x is generally lower than that of corresponding pure Co, which may be explained by the weaker average coupling strength between Co lattices due to some negative couplings mainly occurring of 2e site. The calculated results for the Sm₅Co₃₂Zr₂ cluster may lead to a better understanding of why SmCo_7-xZr_x is stable phase. Since the spin-up DOS peak of d electrons at E_F arises and the bonding of electrons at E_F strengthens with increasing Zr concentration, which results in the internal energy of the system decrease, the stable ferromagnetic order forms in SmCo_7-xZr_x.     

Dielectric Properties of Fine-Grained BaTiO3 Ceramics under High Pressure

We investigate the temperature dependence of the dielectric constant of BaTiO3 ceramic with coarse to nanograin size under different hydrostatic high pressures up to 5000 bar in the range between room temperature and 200℃. The ferroelectric-to-paraelectric phase transition temperatures Tc are determined from the peak of dielectric constant versus temperature. The values of average grain-size are estimated from the SEM images. It is found that the magnitude of dTc/dp varies considerably from sample to sample depending on grain size. The Curie point Tc of the sample with small grain size decreases more sharply than that of samples with larger one.     

Characteristics of High In-Content InGaN Alloys Grown by MOCVD

InN and In0.46 Ca0.54N films are grown on sapphire with a CaN buffer by metalorganic chemical vapour deposition （MOCVD）. Both high resolution x-ray diffraction and high resolution transmission electron microscopy results reveal that these films have a hexagonal structure of single crystal. The thin InN film has a high mobility of 4 75 cm^2V^-1s^-1 and that oflno.46 Gao.54N is 163 cm^2 V^-1s^-1. Room-temperat ure photoluminescence measurement of the InN film shows a peak at 0.72eV, confirming that a high quality InN film is fabricated for applications to full spectrum solar cells.     

Numerical Analysis and Comparison of Three Metal-Oxide-Type Super-Resolution Near Field Structures

Based on the Fresnel-Kirchhoff diffraction theory, we build up a Gaussian diffraction model of metal-oxide-type super-resolution near field structure （super-liENS）, which can describe far field optical properties. The spectral contrast induced by refractive index and the structural changes in AgOg, PtOx and PdOz thin films, which are the key functional layers in super-RENS, are studied by using this model. Comparison results indicate that the spectral contrast depends intensively on the laser-induced distribution and change of the refractive index in the metal-oxide films. The readout mechanism of the metal-oxide-type super-RENS optical disc is further clarified. This Gaussian diffraction model can be used as a simple and effective method for choosing proper active materials in super-RENS.     

Structural Transition of Gd2O3：Eu Induced by High Pressure

The structural transition of bulk and uano-size Gd2O3：Eu are studied by high pressure energy disperse x-ray diffraction （XRD） and high pressure photoluminescence. Our results show that in spite of different size of Gd2O3 particles, the cubic structure turns into a possible hexagonal one above 13.4 GPa. When the pressure is released, the sample reverses to the monoclinic structure. No cubic structure presents in the released samples. That is to say, the compression and relaxation of the sample leads to the cubic Gd2O3：Eu then turns into the monoclinic one.     

Calculation of Elastic Scattering Properties in an Ultra-Cold ^85Rb-^85Rb Vapour

We report the calculation of the same-species elastic scattering properties for the ultracold rubidium-rubidium (^85Rb-^85Rb) system and the results are compared with other theoretical and experimental results in detail. We present an improved potential for triplet ground states of the Rb2 molecule, and calculate the scattering lengths αt and the effective range re using WKB and Numerov methods for two rubidium-85 collisions in the triplet state. Also, we investigate the convergence of these scattering properties, i.e. the dependence on core radius and K^0 parameter using quantum defect theory and the analytic calculations of scattering length obtained by Szmytkowski. In addition, we present evaporative cooling and other results that include phase shift and cross section at zero energy limit.     

Relaxor Behaviour and Ferroelectric Properties of （Li0.12Na0.88） （Nb0.9-xWa0.10Sbx）O3 Lead-Free Ceramics

New lead-free ceramics （Lio.12Na0.88） （Nbo.9-x Ta0.10 Sbx） 03 （0.01 × 0.06） are synthesized by solid-state reaction method. The dielectric, piezoelectric and ferroelectric properties of the ceramics are studied. The dielectric constant dependence with temperature and frequency of the ceramic specimen with x = 0.04 shows typical characteristics of relaxor ferroelectrics, and the Vogel-Fulcher relationship is fulfilled. The dielectric behaviour and its relation to the phase transition phenomena are discussed. The polarization hysteresis loops at room temperature are also measured.     

Ground State Property of LiV2O4

The spinel structure LiV2O4 is studied by local density approximation （LDA） as well as including strong correlation correction potential, i.e. the LDA＋U scheme, which concerns the strongly correlated interaction. With LDA, the orbitals of V 3d and O 2p are well separated so that it presents purely metallic heavv fermion behaviour. The total energy of ferromagnetic phase is slightly lower than that of paramagnetic phase within the LDA ap- proach. This implies that the ferromagnetic instability as a consequence of spin frustrated magnetism can be observed in experiments. The strong correlation interaction by using LDA＋U enhances the exchange splitting. The heavy-fermion feature can be derived from the sharp peak around the Fermi level from the density of states.     

Variations from Zn1-xCoxO Magnetic Semiconductor to Co-ZnCoO Granular Composite

We investigate the variations from as-deposited Zn1-x： Cox O magnetic semiconductors to the post-annealed Co- ZnCoO granular composite. The as-deposited Zn1-x Cox 0 magnetic semiconductor deposited under thermal nonequilibrium conditions is composed of Zn1-x. Cox O nanograins of high Co concentration. The room-temperature ferromagnetism with high magnetization and large negative magnetoresistance are found in the as-deposited samples. By annealing, the samples become of granular composite consisting of the Co metal grains and the remanent Zn1-x CoxO matrix. Although the magnetization is enhanced after annealing, the spin-dependent negative magnetoresistance disappears at room temperature. The magnetoresistance observed in the annealed samples in the high field region has no relation with the ferromagnetism, which in turn indicates that the roomtemperature ferromagnetism and large negative magnetoresistance observed in the as-deposited are the intrinsic properties of the Zn1-x Cox O magnetic semiconductor.