Electronic Structures of PbWO4 Crystals Containing F-Type Colour Centres

Electronic structures of PbWO4 crystals containing F-type colour centres with the lattice structure optimized are studied within the framework of the fully relativistic self-consistent Dirac-Slater theory, using a numerically discrete variational （DV-Xα） method. The calculated results show that F and F^＋ centres have donor energy levels in the forbidden bands. Their optical transition energies are 1.84 eV and 2.21 eV, respectively, which correspond to the 680nm and 550 nm absorption bands. It is predicted that the 680 nm and 550nm absorption banas originate from the F and F^＋ centres in PbWO4 crystals.     

Determining the structural phase transition point from the temperature of ~（40）Ca~＋ Coulomb crystal

We observed the linear-to-zigzag structural phase transition of a ^40Ca^＋ crystal in a homemade linear Paul trap. The values of the total temperature of the ion crystals during the phase transition are derived using the molecular-dynamics（MD） simulation method. A series of simulations revealed that the ratio of the radial to axial secular frequencies has a dependence on the total temperature that obeys different functional forms for linear and zigzag structures, and the transition point occurs where these functions intersect; thus, the critical value of the ratio of secular frequencies that drives the structure phase transition can be derived.     

Influence of the deposition parameters on the transition region of hydrogenated silicon films growth

Hydrogenated microcrystalline and amorphous silicon thin films were prepared by very high frequency plasmaenhanced chemical vapour deposition （VHF PECVD） by using a mixture of silane and hydrogen as source gas. The influence of deposition parameters on the transition region of hydrogenated silicon films growth was investigated by varying the silane concentration （SC）, plasma power （Pw）, working pressure （P）, and substrate temperature （Ts）. Results suggest that SC and Ts are the most critical factors that affect the film structure transition from microcrystalline to amorphous phase. A narrow region in the range of SC and Ts, in which the rapid phase transition takes place, was identified. It was found that at lower P or higher Pw, the transition region is shifted to larger SC. In addition, the dark conductivity and photoconductivity decrease with SC and show sharp changes in the transition region. It proposed that the transition process and the transition region are determined by the competition between the etching effect of atomic hydrogen and the growth of amorphous phase.     

Effect of Carbon Source with Different Graphitization Degrees on the Synthesis of Diamond

Using three kinds of graphites with different graphitization degrees as carbon source and Fe-Ni alloy powder as catalyst, the synthesis of diamond crystals is performed in a cubic anvil high-pressure and high-temperature apparatus （SPD-6 × 1200）. Diamond crystals with perfect hexoctahedron shape are successfully synthesized at pressure from 5.0 to 5.5GPa and at temperature from 1570 to 1770K. The synthetic conditions, nucleation, morphology, inclusion and granularity of diamond crystals are studied. The temperature and pressure increase with the increase of the graphitization degree of graphite. The quantity of nucleation and granularity ofdiamonds decreases with the increase of graphitization degree of graphite under the same synthesis conditions. Moreover, according to the results of the M6ssbauer spectrum, the composition of inclusions is mainly Fe3 C and Fe-Ni alloy phases in diamond crystals synthesized with three kinds of graphites.     

Electronic Structures of PbMoOa Crystals with F-Type Colour Centres

Electronic structures of PbMoO4 crystals containing F-type colour centres with the lattice structure optimized are studied within the framework of the fully relativistic self-consistent Dirac-Slater theory, using a numerically discrete variational （DV-Xa） method. The calculated results show that F and F＋ centres have donor energy levels in the forbidden band. The optical transition energies are 2.166eV and 2.197eV, respectively, corresponding to the 580nm absorption bands in PbMoO4 crystal. The 580nm absorption band in PbMoO4 is originated from the F-type colour centres.     

Tailoring of Bandgap and Spin-Orbit Splitting in ZrSe2 with Low Substitution of Ti for Zr

Tuning the bandgap in layered transition metal dichalcogenides（TMDCs） is crucial for their versatile applications in many fields. The ternary formation is a viable method to tune the bandgap as well as other intrinsic properties of TMDCs, because the multi-elemental characteristics provide additional tunability at the atomic level and advantageously alter the physical properties of TMDCs. Herein, ternary Ti_xZr_1-xSe₂ single crystals were synthesized using the chem...     

Relativistic Configuration Interaction Calculations on Kα X-Ray Satellites of Manganese

With contributions from Breit interaction, quantum electrodynarnics （QED） corrections and nuclear mass corrections to the initial and final levels are taken into account. The transition energies, transition probabilities, and absorption oscillator strengths of Kα x-ray from Mn XVII to Mn XXIV have been calculated by using relativistic configuration interaction （RCI） and multi-configuration Dirac Fock （MCDF） method in the active interaction approach. Compared with the only available experimental transition data on He-like and Li-like manganese, the present results are in good agreement with them, and the rest of transition data of the present results are new ones. These wide range data can provide useful parameters for the study of the manganese plasma.     

Dielectric and infrared properties of SrTiO3 single crystal doped by 3d （V,Mn, Fe,Ni） and 4f （Nd,Sm, Er） ions

In this study, the effects of doping by 3d （V, Mn, Fe, Ni） and 4f （Nd, Sm, Er） ions on dielectric and infrared properties of SrTiO3 （STO） single crystals are investigated. It is well known that doping of the SrTiO3 can change the dielectric properties of the STO from an insulator to an n-type semiconductor, and even to a metallic conductor. Dielectric and infrared （IR） properties of the undoped STO and doped STO single crystals are analyzed using dielectric spectroscopy （80 kHz-5 MHz）, transmission （200 cm^-1-4000 cm^-1）, and reflection spectroscopy （50 cm^-1-2000 cm^-1）. It is found that doping by the 3d ions reduces the value of dielectric permittivity, but the trend of temperature dependence of the dielectric permittivity remains almost unchanged. On the other hand, dielectric spectroscopy measurements for samples doped by 4f ions show the anomalous behaviors of the dielectric permittivity at temperatures around the temperature of the structural phase transition. There are two fractures of temperature dependences of inverse dielectric permittivity εr^-1 （T）. Transmittance spectroscopy measurements show that there are differences in the shape of the spectrum in the mid-IR region between the undoped STO and the one doped by 4f ions. The differences in the reflectance spectrum between the STO：Nd and STO are analyzed in detail.     

Effects of E2 and El-E2 Interference on Coulomb Dissociation of 19C

We investigate the effects of higher order multipole transitions, in particular electric quadrupole （E2） and El-E2 interference, on the Coulomb dissociation of 19 C within the framework of the first order eikonal approximation. The sensitivity of the total Coulomb breakup cross section and the longitudinal momentum distribution of the core fragment to these effects are checked. The breakup occurs predominately through the dipole transition and the contribution of E2 transition to the total cross section is found to be within the range from 1 to 3% of that of El. It is further observed that the El-E2 interference term contributes nothing to the integrated cross section. On the other hand, the longitudinal momentum distribution is observed to be insensitive to the E2 transition while the El-E2 interference introduces a small asymmetry in its shape.     

Strings of Ion Crystals in a Linear Trap for Quantum Information Processing

Strings of laser cooled ^40 Ca＋ crystals have been successfully confined in our home-built linear ion trap, and ready for quantum information processing. We find the cloud-crystal phase transition of the trapped ions to be strongly sensitive to the frequencies of the Doppler cooling lasers and to the trapping voltage. The quantum jump of a single ion has been observed by controlling the quadrupole transition of the ion by a weak laser with ultra-narrow bandwidth.     

Non-Achievability of Metal-Insulator Transition in Two-Dimensional Systems

We present a simple demonstration of the nonfeasibility of metal-insulator transition in an exactly two-dimensional （2D） system. The Hartree-Fock potential in the 3D system is suitably modified and presented for the 2D case. The many body effects are included in the screening function, and binding energies of a donor are obtained as a function of impurity concentration so as to find out the possible way leading metal-insulator transition in the 2D system. While solving for the binding energy for a shallow donor in an isolated well of a GaAs/Ga1-x Als As superlattice system within the effective mass approximation, it leads to unphysical results for higher concentrations. It shows that the phase transition, the bound electron entering into the conduction band whereby （H）min=0, is not possible beyond this concentration. The results suggest thai a phase transition is impossible in 213 systems, supporting the scaling theory of localization. The results are compared with the existing data available and discussed in the light of existing literature.     

Enhancement of Second- and Third-Order Nonlinear Optical Susceptibilities in Magnetized Semiconductors

Using electromagnetic treatment, an expression of effective nonlinear optical susceptibility χe [= χe^（2） ＋ χe^（3） E] is obtained for Ⅲ-Ⅴ semiconducting crystals in an applied transverse dc magnetic fieM under off-resonant transition regime. The origin of nonlinear interaction lies in nonlinear polarization arising from the crystal properties such as piezoelectricity and electrostriction. Numerical estimates have been made by a representative n-InSb crystal at 77K duly irradiated by a pulsed 10.6-μm CO2 laser under off-resonant transition regime. Efforts are dedicated to optimizing doping level and externally applied dc magnetic field to achieve maximum χe^（2） and χ3^（3）. The results are found to be in good agreement with the available literature. The analysis shows that χe^（2） and χe^（3） can be significantly enhanced in doped Ⅲ-Ⅴ semiconductors by the proper selection of doping concentration and dc magnetic field, which confirms its potential as a candidate material for the fabrication of nonlinear optical devices.     

Disappearance of Superconductivity and a Concomitant Lifshitz Transition in Heavily Overdoped Bi_2Sr_2CuO_6 Superconductor Revealed by Angle-Resolved Photoemission Spectroscopy

By partially doping Pb to effectively suppress the superstructure in single-layered cuprate Bi_2Sr_2CuO_(6+δ)(Pb-Bi2201) and annealing them in vacuum or in high pressure oxygen atmosphere, a series of high quality Pb-Bi2201 single crystals are obtained with T_c covering from 17 K to non-superconducting in the overdoped region. High resolution angle resolved photoemission spectroscopy measurements are carried out on these samples to investigate the evolution of the Fermi surface topology with doping in the normal state. Clear and complete Fermi surfaces are observed and quantitatively analyzed in all of these overdoped Pb-Bi2201 samples. A Lifshitz transition from holelike Fermi surface to electron-like Fermi surface with increasing doping is observed at a doping level of ~0.35. This transition coincides with the change that the sample undergoes superconducting-to-non-superconducting states.Our results reveal the emergence of an electron-like Fermi surface and the existence of a Lifshitz transition in heavily overdoped Bi2201 samples. This provides important information in understanding the connection between the disappearance of superconductivity and the Lifshitz transition in the overdoped region.     

The mass effect of the quark phase transition in supernova core

Constituent quark mass model is adopted as a tentative one to study the phase transition between two-flavour quark matter and more stable three-flavour quark matter in the core of supernovae. The result shows that the transition has a significant influence on the increasing of the core temperature, the neutrino abundance and the neutrino energies, which contributes to the enhancement of the successful probability of supernova explosion. However, the equilibrium values of these parameters （except the temperature） from the constituent quark mass model in this work are slightly bigger than those obtained from the other model. And we find that the constituent quark mass model is also applicable to describing the transition in the supernova core.     

First-Principles Study of the γ Angle Deformation Path in the Wurtzite-to-Rocksalt Phase Transition in Aluminum Nitride

A new transition path （γ angle deformation path） is put forward and used to characterize the wurtzite-rocksalt transition in AlN. The enthalpy surface and the contour plot of enthalpy difference at equilibrium pressure are obtained by first-principles pseudopotential method within the generalized gradient approximation. The phase transition is needed to overcome two barriers and a metaphase arises between them. The total barrier height is 0.26eV. The pressure region of the phase transition is estimated to be 13.9-23.5 GPa, in which the experimental result is well located. Along the least barrier path, the changes of density of states and the fields of charge density difference are investigated. The similarities and differences between γ angle deformation path and the orthorhombic deformation path are analyzed.     

Shock Compression and Phase Transitions of Magnesiowiistite （Mg,Fe）O up to Earth＇s Lowermost Mantle Conditions

We report new shock-compression data for polycrystalline （Mg,Fe）O up to 130 GPa shock pressures corresponding to Earth＇s lowermost mantle conditions. Our data together with the existing shock-wave data of （Mg, Fe）O and its end-members MgO and FeO reveal that the Hugoniot curves of （Mg,Fe）O does not change with varying FeO content for their B1 phase （NaCl-structure） in the pressure-relative-volume plane. The evidence of the volume change within 3% at around 120GPa along the Hugoniot of （Mgo.6, Feo.4）O is consistent with a structural transition from B1 phase （NaC1 cubic） to B8 phase （NiAs-type hexagonal）. Such a structural transition of （Mg, Fe）O, if indeed occurs, may in part contribute to the scattering of seismic waves and change in velocity gradient found in the lowermost mantle.     

Effect of raw material and growth method on optical properties of DKDP crystal

Three kinds of KH2PO4 raw material are used to grow deuterated potassium dihydrogen phosphate （DKDP） crystals by traditional and rapid growth methods, respectively. The growth habit dependence on the purity of raw material is described and analyzed. The optical properties including transmission spectra and laser-induced damage threshold of these crystals are measured. It is found that the growth method affects the optical properties of crystal more obviously than the raw material with the mass content of main metal ions below 1 ppm. Moreover, the morphology of the core in the observed damage sites indicates that an explosion process probably occurs during laser-induced breakdown.     

Resonant tunnelling of the magnetization in molecular crystal of [（Mn1-xCrx）12O12 （CH3COO）16（H2O）4]·2CH3COOH·4H2O（x=0,0.03,0.04,0.05）

The quantum tunnelling of magnetization （QTM） in single crystals of the single molecule magnet （Mn1-xCrx）12- Ac （x=0, 0.03, 0.04, 0.05） has been investigated. In comparison with its parent Mnl2-Ac, a greater rate of magnetization relaxation and a lower effective potential-energy barrier have been observed in Cr-doping samples. This modulation of QTM due to the Cr-doping could be attributed to the small change of Sz due to the smaller spin of Cr itself and additional intrinsic but distributed transverse and longitudinal anisotropy raised by a subtle change of the local environment in the magnetic Mn12 core.     

Spatially Inhomogeneous Gain Modification in Photonic Crystals

The electric and magnetic energy distributions in photonic crystals （PC） are calculated by using the plane wave expansion （PWE） method. Even though the total electric and magnetic energy in each unit cell of photonic crystals are equal to each other, the ratio of electric and magnetic energy densities varies depending on the local position. Based on Fermi＇s golden rule, the optical gain is analysed in the full quantum framework that takes the nonuniform energy density ratio into account. This nonuniform energy density ratio in photonic crystals, defined in an equal form as gain modification factor, leads to spatially inhomogeneous modification of optical gain. Results reported in the paper provide a new perspective for analysing gain characteristics, as well as the lasing properties, in photonic crystals.     

Single crystal growth and characterizations of iron arsenide superconductor BaFe2-xNixAs2（0.0≤x≤0.12）

A series of big single crystals of BaFeFe_2-xNi_xAs₂ have been prepared by the FeAs self-flux method, with nominal nickel doping x = 0--0.12. The dimensions of the cleaved crystals are over 10~mm along ab plane and ～ 2~mm in maximum along the c direction. The measurements of x-ray diffraction, electrical resistance and magnetic property are carried out on the crystals. For the undoped parent compound BaFe₂As₂, both resistance and magnetization data display an anomaly associated with spin density wave and/or structural phase transition, with the transition temperatures at ～ 138~K. For Ni-doped BaFe_2-xNi_xAs₂ crystals, the superconducting critical temperature T_c ranges from 4.3~K for x=0.06 sample to 20~K for the optimally doped x=0.10 crystal.