NEUTRON SCATTERING AND LATTICE DYNAMICAL STUDIES OF THE HIGH-PRESSURE PHASE ICE (I)

Lattice dynamical calculations of ice VIII have been carried out by using a slightly modified set of force constants obtained recently for ice Ih (Li J C and Ross D K 1993 Nature 365 327). A weak interaction was introduced between the two interpenetrated sublattices in the ice VIII structure. The calculated results for H₂O and D₂O ice VIII are in reasonable agreement with the measured inelastic neutron scattering spectra. The eigenvectors of phonon modes in the range of translational and librational bands have been studied in order to understand the properties of the vibrational modes. It is found that the third peak at 26.7meV in the translation results from weak hydrogen bond interactions, and the first peak (14.7meV) is much higher than it is in ice Ih (～7.1meV), which is partially due to the interactions between the two sublattices.     

Characteristics of surface waves in anisotropic left-handed materials

We report the coexistence of TE and TM surface modes in certain same frequency domain at the interface between one isotropic regular medium and another biaxially anistotropic left-handed medium. The conditions for the existence of TE and TM polarized surface waves in biaxially anisotropic left-handed materials are identified, respectively. The Poynting vector and the energy density associated with surface modes are calculated. Depending on the system parameters, either TE or TM surface modes can have the time averaged Poynting vector directed to or opposite to the mode phase velocity. It is seen that the characteristics of surface waves in biaxially anisotropic left-handed media are significantly different from that in isotropic left-handed media.     

Fabrication and Characterization of C60-Based Organic Schottky Diodes

We have fabricated organic Schottky barrier diodes with Cu/LiF/C60/Al andwiched construction. Cu and Al are selected as the cathode and the anode, respectively. C60 is used as the organic layer and LiF as the buffer layer inserted between the cathode and C60. After the annealing process, Schottky contact is well formed at the Al/C60 interface and Ohmic contact is formed at the （Cu/LiF）/C60 interface. The current density-voltage （J-V） measurements of the diodes present nonlinear behavior. As a result, the rectification ratio reaches 1×03. The characteristics of the diodes have been analyzed using the energy band diagram. The values of Schottky barrier height ΦB, ideality factor n and reverse saturation current density Js are extracted according to the standard thermionic emission model.     

Energy Spectra,g Factors and Their Pressure—Induced and ／or Thermal Shifts of SrTiO3：Cr^3＋ and SrTiO3：Mn^4＋ I：energy Spectra and g Factors at Normal Pressure

With the strong-field scheme and cubic bases,the complete d^3 energy matrix in a tetragonally distorted cubic-field has been constructed.By diagonalizing this matrix,the energy spectra of SrTiO3:Cr^3 and SrTiO3:Mn^4 at normal pressure and various temperatures have been calculated.Correspondingly,the FORTRAN program calculating the g factor of the ground state has been worked out.By using the program and the wavefunction obtained from diagonalizing the complete energy matrix,the g factors of the ground state of SrTiO3:Cr^3 and SrTiO3:Mn^4 at normal pressure and room temperature have been evaluated.The calculated results are in good agreement with the optical-spectral and EPR experimental data.The comparison and analysis of the results of two crystals have been made.It is demonstrated that the covalency of the bonding between Mn^4 and ligands(O^2-) in SrTiO3:Mn^4 is stronger than the one of the bonding between Cr^3 and ligands(O^2-)in SrTiO3:Cr^3 .It is shown that the obtained wavefunctions and values of parameters are reasonable.     

Raman scattering studies on manganese ion-implanted GaN

This paper reports that the Raman spectra have been recorded on the metal-organic chemical vapour deposition epitaxially grown GaN before and after the Mn ions implanted. Several Raman defect modes have emerged from the implanted samples. The structures around 182 cm^-1 modes are attributed to the disorder-activated Raman scattering, whereas the 361 cm^-1 and 660 cm^-1 peaks are assigned to nitrogen vacancy-related defect scattering. One additional peak at 280 cm^-1 is attributed to the vibrational mode of gallium vacancy-related defects and/or to disorder activated Raman scattering. A Raman-scattering study of lattice recovery is also presented by rapid thermal annealing at different temperatures between 700 °C and 1050 °C on Mn implanted GaN epilayers. The behaviour of peak-shape change and full width at half maximum (FWHM) of the A₁(LO) (733 cm^-1) and E^H₂ (566 cm^-1) Raman modes are explained on the basis of implantation-induced lattice damage in GaN epilayers.     

Elastic scattering of two H（^2Sg） and N（^4Su） atoms at low temperatures and accurate spectroscopic parameters of NH （X^3∑^-） radical

This paper reports that the interaction potential for the X3Z- state of NH radical is constructed at the CCSD（T）/ cc-PV6Z level of theory. Using this potential, this paper calculates the spectroscopic parameters （De, Re, ωe, ωeχe, αe and Be） and their values are of 3.578eV, 0.10368nm, 3286.833cm^-1, 78.433cm^-1, 0.6469cm^-1 and 16.6735cm^-1 respectively, which are in excellent agreement with the experiments. Then the total of 14 vibrational states has been found when J=0 by solving the radial Schrodinger equation of nuclear motion. For each vibrational state, the vibrational manifolds are reported for the first time. And last, the total cross sections, s-wave, p-wave and d-wave cross sections are computed for the elastic collisions between two ground-state atoms （hydrogen and nitrogen） at low temperatures. It finds that the total elastic cross sections are dominated by s-wave scattering when the collision energy is below 10^-6a.u. The pronounced shape resonance is found at energy of 6.1 × 10^-6a.u. Calculations have shown that the shape resonance comes from the p-wave contributions.     

Large Storage Window in a-SiNx/nc-Si/a-SiNx Sandwiched Structure for Nanocrystalline Silicon Floating Gate Memory Application

An a-SiNx/nanocrystalline silicon [（nc-Si）/a-SiNx] sandwiched structure is fabricated in a plasma enhanced chemical vapour deposition （PECVD） system at low temperature （250℃）. The nc-Si layer is fabricated from a hydrogen-diluted silane mixture gas by using a layer-by-layer deposition technique. Atom force microscopy measurement shows that the density of nc-Si is about 2 ×10^11 cm^-2. By the pretreatment of plasma nitridation, low density of interface states and high-quality interface between the Si substrate and a-SiNs insulator layer are obtained. The density of interface state at the midgap is calculated to be 1 ×10^10 cm^-2eV^-1 from the quasistatic and high frequency C - V data. The charging and discharging property of nc-Si quantum dots is studied by capacitance-voltage （C- V） measurement at room temperature. An ultra-large hysteresis is observed in the C - V characteristics, which is attributed to storage of the electrons and holes into the nc-Si dots. The long-term charge-loss process is studied and ascribed to low density of interface states at SiNx/Si substrate.     

A Discussion on Whether 15-20C Are All Skin Nuclei via Isospin-dependent Boltzmann-Langevin Equation

A new attempt of calculation for the toted reaction cross sections （σR） has been carried out within the isospindependent Boltzmann-Langevin equation in the intermediate energy heavy-ion collision of isotopes of C. The σR of both stable and exotic nuclei are reproduced rather well. The incident energy and isospin dependencies of σR have been investigated. It is found that the isospin effect is comparatively remarkable at intermediate energy. It is also found that 15-18C are neutron skin nuclei but for 19C and 20C we cannot draw a conclusion whether they have halo structures.     

Systematic Study on Alpha Decay Half-Lives of Superheavy Nuclei

The α-decay half-lives of a set of superheavy nuclear isotope chain from Z = 105 to 120 have been analyzed systematically within the WKB method, and some nuclear structure features are found. The decay barriers have been determined in the quasi-molecular shape path within the Generalized Liquid Drop Model (GLDM) including the proximity effects between nucleons in a neck and the mass and charge asymmetry. The results are in reasonable agreement with the published experimental data for the alpha decay half-lives of isotopes of charge 112, 114, and 116, of the element 294118 and of some decay products. A comparison of present calculations with the results by the DDM3Y effective interaction and by the Viola-Seaborg-Sobiczewski (VSS) formulae is also made. The experimental α decay half lives all stand in between the GLDM calculations and VSS formula results. This demonstrates the possibility of these models to provide reasonable estimates for the half-lives of nuclear decays by α emissions for the domain of SHN. The half-lives of these new nuclei are thus well tested from the reasonable consistence of the macroscopic, the microscopic, the empirical formulae and the experimental data. This also shows that the present data of SHN themselves are consistent.It could suggest that the present experimental claims on the existence of new elements Z = 110 ～ 118 are reliable.It is expected that greater deviations of a few SHN between the data and the model may be eliminated by further improvements on the precision of the measurements.     

Systematic Study on Alpha Decay Half-Lives of Superheavy Nuclei

The α-decay half-lives of a set of superheavy nuclear isotope chain from Z = 105 to 120 have been analyzed systematically within the WKB method, and some nuclear structure features are found. The decay barriers have been determined in the quasi-molecular shape path within the Generalized Liquid Drop Model （GLDM） including the proximity effects between nucleons in a neck and the mass and charge asymmetry. The results are in reasonable agreement with the published experimental data for the alpha decay half-llves of isotopes of charge 112, 114, and 116, of the element 294118 and of some decay products. A comparison of present calculations with the results by the DDM3Y effective interaction and by the Viola-Seaborg-Sobiczewski （VSS） formulae is also made. The experimental a decay half lives all stand in between the GLDM calculations and VSS formula results. This demonstrates the possibility of these models to provide reasonable estimates for the half-lives of nuclear decays by a emissions for the domain of SHN. The half-lives of these new nuclei are thus well tested from the reasonable consistence of the macroscopic, the microscopic, the empirical formulae and the experimental data. This also shows that the present data of SHN themselves are consistent. It could suggest that the present experimental claims on the existence of new elements Z =110 - 118 are reliable. It is expected that greater deviations of a few SHN between the data and the model may be eliminated by further improvements on the precision of the measurements.     

Ab initio calculations on the spectroscopic constants, vibrational levels and classical turning points for the 21∏u state of dimer 7Li2

The accurate dissociation energy and harmonic frequency for the highly excited 2^1Пu state of dimer ^7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space. The calculated results are in excellent agreement with experimental measurements. The potential energy curves at numerous basis sets for this state are obtained over a wide internuclear separation range from about 2.4a0 to 37.0a0. And the conclusion is gained that the basis set 6-311＋＋G（d,p） is a most suitable one. The calculated spectroscopic constants De, Re, ωe, ωeχe, ae and Be at 6-311＋＋G（d,p） are 0.9670 eV, 0.3125 nm, 238.6 cm^-1, 1.3705 cm^-1, 0.0039 cm^-1 and 0.4921 cm^-1, respectively. The vibrational levels are calculated by solving the radial SchrSdinger equation of nuclear motion. A total of 53 vibrational levels are found and reported for the first time. The classical turning points have been computed. Comparing with the measurements, in which only the first nine vibrational levels have been obtained so far, the present calculations are very encouraging. A careful comparison of the present results of the parameters De and We with those obtained from previous theories clearly shows that the present calculations are much closer to the measurements than previous theoretical results, thus representing an improvement on the accuracy of the ab initio calculations of the potentials for this state.     

Energy Spectra,g Factors and Their Pressure—induced and ／or Thermal Shifts of SrTiO3：Cr^3＋ and SrTiO3：Mn^4＋ Ⅱ：Pressure Effects on Ground_State g Factor and Splittings of t2^32E and t2^34A2 of Sr

By using the wavefunctions obtained from diagonalizing the complete d^3 energy matrix at normal and various pressures,the g factor of the ground state of SrTiO3:Cr^3 and its pressure-induced shift have been microscopically calculated.Only by taking the local strains around Cr^3 in SrTiO3:Cr^3 (which are about twice the bulk ones)and corresponding P-χ dependence,can we obtain a good agreement etween the calculated result of pressure-induced shift of ground-state g factor and the experimental one.The physical origins of this pressure-induced shift have been explained.It is found that the change of Dq^-1 with pressure makes main contribution to the pressure-induced shift of ground-state g factor of SrTiO3:Cr^3 .By using the wavefunctions obtained from diagonalizing the complete d^3 energy matrix at normal pressure,the relevant matrix elements and accordingly strain-induced splittings of t2^32E and t2^34A2 of SrTiO3:Cr^3 have been calculated.The important results of Yc.Zc,Pc and Qc have also been evaluated.It is the admixtures of basic wavefunctions resulted from the spin-orbit interaction and /or Coulomb interaction and /or Kramers degeneracy that make the strain-induced splittings of the levels nonzero.It is found that there are nonvanishing matrix elements of operators T2ξ between wavefuncgtions with positive Ms and those with negative Ms′ and those with negative ms′,which have important effects on the strain-induced splittings of the levels.     

Temperature dependent phonon modes and ionicity of LiGaO2 single crystal

This paper reports that polarized far-infrared reflectivity measurements have been done on LiGaO2 single crystal along two crystalline taxes at different temperatures. The temperature dependent frequencies of the longitudinal and transverse optical phonon have been obtained from the real part of optical conductivity and the loss function respectively. A small Drude component is observed at frequency below 300 cm^-1 which could arise from Li ions or oxygen deficiencies. The ionicity of LiGaO2 has been studied from the analysis of the Born effective charge of different ions.     

WHISPERING-GALLERY MODE STRUCTURE IN SEMICONDUCTOR MICRODISK LASERS AND CONTROL OF THE SPONTANEOUS EMISSION FACTOR

The mode density and cross-sectional area of whispering-gallery modes of various possible polarizations existing in a microdisk cavity structure have been investigated and compared in some detail. Their variations with the disk thickness and radius have been calculated and the behavior of the spontaneous emission factor controlled by the microdisk structure have been shown. It is found that for a given microdisk thickness, the spontaneous emission factor increases with decreasing microdisk radius, but decreases after passing a maximum value, This non-monotonic behavior has never been noted before by others. The variation of spontaneous emission factor with respect to microdisk thickness also exhibits similar behavior. For a microdisk laser emitting at 1.5 μm wavelength, the enhanced spontaneous emiasion factor can barely exceed 0.2. A device configuration for improving the coupling between the whispering-gallery mode and the active region, and for leading the laser beam out of this high-Q microcavity is proposad, and its feasibility in realizing a thresholdless laser is discussed.     

The reflection of the Lamb wave in a semi-infinite plate

The Lamb wave technique is used in the detection of internal defects inplates.The reflection of the Lamb wave at the free edge of the plate has been shownto be rather complicated.The reflected wave is usually composed of infinite numberof Lamb wave modes even in the case of incidence of one pure mode.The analysisof the reflection problem is complicated in nature as the orthogonality relations ofthe eigen modes of the Lamb wave concern both the stresses and displacements.Weadopt the principle of the least squares as a new approach to simplify the analysis,inwhich the eigen-modes are taken as the trial function.It seems to be simple and effective.In most cases a good enough result can be obtained on using an 8-bitmicrocomputer.Here the coefficients of the various reflected modes are calculated,some interesting phenomena on the mode conversion are indicated and the condi-tions on the pure mode reflection are given.     

Effects of shape of terminus on excitation of surface plasmon modes on metal nanowires

The effects of the shape of a nanowire terminus on the excited surface plasmon polariton （SPP） modes are investigated. The conical terminus and terminus cut at a certain angle are studied. For the first time, the quantitative mode decompositions are carried out to derive the full information about excited SPP modes. It is demonstrated that tuning the shape of the terminus provides an effective method to control the composition of excited SPP modes on metal nanowires. It is especially found that some important patterns, such as the pure TM0 mode and the superposition of TM0 and HE＋1 or HE-1 modes, can be generated by some specific shapes of the terminus, whereas there is no way to produce these patterns using flat-end nanowires.     

MRCI potential energy curves and analytical potential energy functions for the X^2∑^＋ and 2^∏ states of BO molecule

The potential energy curves （PECs） of BO molecule, including ∑^＋and ∏ symmetries with doublet spin multiplicities, are obtained employing multi-reference configuration interaction （MRCI） method and Dunning＇s correlation consistent basis sets. The analytical potential energy functions （APEFs） are fitted using the Murrell-Sorbie （MS） function and the least square method. Based on the PECs, the spectroscopic constants of the states have been determined and compared with the theoretical and experimental results available to affirm the accuracy and liability of the calculations. The root-mean-square （RMS） errors between the fitted results and the ab initio values are too little in comparison with the chemical accuracy （349.755 cm^-1）. It is shown that the present APEFs are accurate and can display the interaction between the atoms well. The present APEFs can be used to construct more complicated APEF or do some dynamic investigations.     

Phonon dispersion relations and soft modes of 4? carbon nanotubes

The phonon dispersion relations of three kinds of 4~? carbon nanotubes are calculated by using the density functional perturbation theory. It is found that the frequencies of some phonon modes are very sensitive to the smearing width used in the calculations, and eventually become negative at low electronic temperature. Moreover, two kinds of soft modes are identified for the (5,0) tube which are quite different from those reported previously. Our results suggest that the (5,0) tube remains metallic at very low temperature, instead of the metallic-semiconducting transition claimed before.     

Phonon dispersion relations and soft modes of 4 carbon nanotubes

The phonon dispersion relations of three kinds of 4 carbon nanotubes are calculated by using the density functional perturbation theory. It is found that the frequencies of some phonon modes are very sensitive to the smearing width used in the calculations, and eventually become negative at low electronic temperature. Moreover, two kinds of soft modes are identified for the (5,0) tube which are quite different from those reported previously. Our results suggest that the (5,0) tube remains metallic at very low temperature, instead of the metallic-semiconducting transition claimed before.     

Structural analysis of quarter-wave resonators in IMP

The taper-shaped superconducting quarter wave resonators with frequency of 80.5 MHz, β of 0.041 and 0.085 have been pre-researched. The radio frequency (RF) design of the cavities has been completed, and the structural design is also an important aspect which will be discussed in the following. The frequency shift caused by the etching effects of the surface treatment, the helium bath pressure and the Lorentz force, and the mechanical modes caused by the microphonic excitation have been analyzed. The results show that the frequency variation from the Lorentz force is not serious and stiffening rings are explored aimed at decreasing the deformation brought by the helium pressure and microphonic excitation.