ELECTRONIC STRUCTURE AND CRYSTALLINE ELECTRIC FIELD IN Rco5(R= Y, La, Ce, Pr, Nd, Sm, Gd, and Tb)

Self consistent charge and spin polarized local spin-density approximation functional theory calculations based on the discrete variational method have been performed for RCo₅(R=Y, La, Ce, Pr, Nd, Sm, Gd, and Tb) compounds. The partial density of states of the Pr atom in the PrCo₆Co₁₂ cluster is established to be strikingly similar to that of the Ce atom in the CeCo₆Co₁₂ cluster, supporting the suggestion that the Pr atom is valence fluctuating. The radii ＜r_4f＞ and ＜r₄f²＞ of the 4f electrons of the R atom from La to Tb, except Ce, show the lanthanide contraction. The crystalline electric field (CEF) parameter A⁰₂ at the R site is calculated using a real charge distribution ρ(R) in the cluster, except for Pr and Nd, and is in agreement with that evalu ated based on the single-ion model. This result shows that the CEF parameter A⁰₂ is mainly determined by the near electronic structure. There exists a hybridization in a certain degree between the light rare-earth R-4f and Co-3d orbitals in some single-electron-molecular-orbitals, which are n ear the Fermi energy level and occupied by electrons. For light rare-earths the R-4f electrons in R Co₆Co₁₂(R=Y, La, Ce, Pr, Nd, and Sm) clu sters are not localized entirely and a small amount of the R-4f electrons have itinerant properties.     

Electronic Structures of the Filled Tetrahedral Semiconductor LiMgN with a Zincblende—Type Structure

An ab initio method with mixed-basis norm-conserving non-local pseudo-potentials has been employed to investigate the electronic structures of LiMgN.The band structure ,electronic density of states and charge density contour plot of LiMgN are also presented.By the calculation,we have found that LiMgN with a zincblende-type structure was an indirect gap semiconductor,and the value of indirect(Γ-X) energy band gap under the local density approximation was 2.97eV.In addition,the strong covalent charcter for Li-N and Mg-N has also been found in LiMgN.     

Molecular dynamics simulation for the sputtering of an Al2O3 sample bombarded with MeV Si ions

Sputtering yield and kinetic energy distribution (KED) of Al particles from an Al₂O₃ sample bombarded with 1－5 MeV Si ions have been simulated using the molecular dynamics method. These have also been measured experimentally with a conventional time-of-flight facility. In the simulation, a new interatomic potential specific to the Al₂O₃ target was developed, and both the nuclear energy loss S_n and electronic energy loss S_e were taken into consideration. By carefully adjusting the simulation parameters, the simulated sputtering yields fit well with the experimental results, and the simulated KED of Al particles also fits roughly with the experimental KED after being modified theoretically.     

THEORETICAL STUDIES ON HIGH POWERED RADIO-FREQUENCY TRANSVERSE-EXCITED WAVEGUIDE ATOMIC GAS LASERS

By solving the extended Boltzmann equation and the electron number balance equation, we obtained the electron energy distribution functions (EEDFs) and the electronic excitation rates in the discharge of the radio-frequency (RF) transverse-excited intermediate pressure waveguide heliumneon laser. The population densities of the upper-laser-level Ne 3S₂ for 0.6328μm lasing and 3.39μm lasing have been determined by solving the rate euqations. The results indicate that under the proper operating conditions the population densities of Ne 3S₂ of the RF transverse-excited waveguide He-Ne laser can be increased by almost one order compared to that of a traditional longitudinal-excited capillary discharge helium-neon laser under typical working conditions. The increase of input power density and active discharge area (area scaling technique) has been proved to be reliable way to increase the output power of the RF transverse-excited waveguide atomic lasers.     

EFFECT OF THE SUBSTITUTION OF Ga AND Sn FOR Cu ON THE ELECTRONIC STRUCTURE AND SUPERCONDUCTIVITY OF La1.85Sr0.15CuO4

The electronic structure of La_1.85Sr_0.15CuO₄， as well as the two cases of substitution of Ga and Sn for Cu, has been studied by the recursion method. The change of hole concentration and the effective local magnetic moment have also been calculated. Our calculations show that Ga and Sn destroy the two-dimensional character of the CuO₂ plane and lead to the disorder of the electronic structure, accompanied by the migration of electrons which canines the decrease of the hole concentration in the CuO₂ planes. From our point of view, these changes may be responsible for the destruction of superconductivity of the Ga and Sn-doped systems.     

First-Principles Study of Geometries,Stabilities and Electronic Properties of Ca2Sin （n=1-11） Clusters

The equilibrium geometries, relative stabilities, and electronic properties of Ca2Sin （n = 1-11） clusters have been systematically investigated by using the density function theory at the 6-311G （d） level The optimized geometries indicate that the most stable isomers have three-dimensional structures for n = 3-11. The electronic properties of Ca2 Sin （n = 1-11） dusters axe obtained through the analysis of the natural charge population, natural electron configuration, vertical ionization potential, and vertical electron affinity. The results show that the charges in corresponding Ca2Sin clusters transfer from the Ca atoms to the Sin host. Based on the obtained lowest-energy geometries, the size dependence of cluster properties, such as averaged binding energies, fragmentation energies, second-order energy differences, HOMO- LUMO gaps and chemical hardness, are deeply discussed.     

ION FLUX BEHAVIOR IN HIGH DENSITY PLASMAS

The available electron cyclotron resonance plasma sources have been simulated in two-dimensional configuration space (Z, R) and three-dimensional velocity space (V_z, V_r, V_θ). Using a hybrid model, we treat ions as particles and electrons as fluid. The simulation is specified for plasma parameters of the available apparatus and is focused on the ion flux distributions. For a set of given operating conditions, the spatial distributions of electron temperature, plasma potential, plasma density, ionization rate and the contours map of distributions of particles in different volume cells in velocity space are obtained; statistics on ions that hit the bottom surface are also reported. The distributions of ion flux vectors on different cross-section planes in the plasma are given, and the phenomena of large radial diffusione of ions across magnetic force lines are also demonstrated. Finally, the influences of microwave power and neutral gas pressure on the distributions of ion flux vectors on ZR-plane, ion flux radial distributions and ion currents to all walls have been studied.     

LECTRONIC STRUCTURE STUDIES OF Bi2Sr2CaCu2-xSnxO8+δ SYSTEM

Photoemission measurements have been carried out for Bi₂Sr₂CaCu_2-xSn_xO_8+δ system with conventional x-ray photoemission spectroscopy for core-level spectra and synchrotron radiation photoemission spectroscopy for valence band. With Sn doping, all core levels shift differently in binding energy, and the intensity near fermi energy becomes smaller in valence hand. From the experiment, we can deduce that the shifts of all core levels and valence hands may involve some other mechanisms, such ms electrostatic effects, in addition to binding energy referencing effects. We argue that the chemical environment plays a crucial role in the electronic structure of high-temperature superconductors.     

Electronic and Magnetic Properties of Double Perovskite Ca2CrSbO6

First-principles calculations have been performed for the study of the electronic band structure and ferromagnetic properties of double perovskite Ca2CrSbO6. The density of states, total energy, spin magnetic moment, and charge density were calculated and analyzed in details. It is found that Ca2CrSbO6 has a stable ferromagnetic ground state and the spin magnetic moment per molecule is about 2.99#B. The chromium contributes the most in the total magnetic moments. The results indicate that Ca2CrSbO6 is half-metallic.     

利用RHIC-PHENIX寻找临界行为

Integrated two particle correlation functions have been extracted from charge particle multiplicity density fluctuations in pseudorapidity space by analyzing Au+Au collision events at s_NN=200GeV taken by RHIC-PHENIX. The correlation lengths as a function of the number of participants N_p indicate a non monotonic increase at around N_p=100 and the corresponding energy density based on the Bjorken picture is ε_Bjτ～2.5GeV.fm^－2. This could be a symptom of a critical behavior.     

Structures and electronic properties of Mo2nNn（n=1-5）:a density functional study

The lowest-energy structures and the electronic properties of Mo2nNn(n=1-5) clusters have been studied by using the density functional theory(DFT) simulating package DMol 3 in the generalized gradient approximation(GGA).The resulting equilibrium geometries show that the lowest-energy structures are dominated by central cores which correspond to the ground states of Mo n(n = 2,4,6,8,10) clusters and nitrogen atoms which surround these cores.The average binding energy,the adiabatic electron affinity(AEA),the vertical electron affinity(VEA),the adiabatic ionization potential(AIP) and the vertical ionization potential(VIP) of Mo2nNn(n=1-5) clusters have been estimated.The HOMO-LUMO gaps reveal that the clusters have strong chemical activities.An analysis of Mulliken charge distribution shows that charge-transfer moves from Mo atoms to N atoms and increases with cluster size.     

NUMERICAL SIMULATION OF ECR PLASMA SOURCES

The available electron cyclotron resonance plasma source has been simulated in two-dimensional configuration space (z, r) and three-dimensional velocity space (V_z, V_r, V_θ). Using a hybrid model, we treat ions as particles and electrons as fluid. The motion of ions and electrons is determined by external magnetic field and self- consistent electrostatic field. For a given magnetic distribution, the spatial profiles of electron temperature, plasma potential, plasma density and ionization rate have been obtained. The influences of microwave power, neutral gas pressure and magnetic field on plasma parameters have been studied. The comparisons between simulation and experimental results are made and the explanations for some physical phenomena are given.     

Study of the PIN detector's radiation tolerance

PIN detectors have been extensively used to detect charged particles and X-ray. The new type PIN detectors were irradiated by different energy protons, and their irradiation tolerance was investigated. Relative charge collection efficiency, energy spectrometer and relative energy resolution were also measured. With the increasing of irradiation dose, charge collection efficiency decreased and relative energy resolution grown. The results suggested that the irradiation tolerance in the PIN detector depended on the range of the protons in the detector. The maximum tolerance irradiation doses of the detector for the impacts of 3.5 and 7.2 MeV protons were 3×10¹⁰p/cm² and 7.2×10⁹p/cm², respectively.     

Numerical study on characteristics of nitrogen discharge at high pressure with induced plasma

Based on the fluid theory of plasma, a model is built to study the characteristics of nitrogen discharge at high pressure with induced argon plasma. In the model, the spices such as electron, N₂⁺, N₄⁺, Ar⁺, and two metastable states (N₂ (A³∑_u⁺), N₂ (a¹∑_u^-)) are taken into account. The model includes particle's continuity equations, electron's energy balance equation, and Poisson equation. The model is solved with a finite difference method. The numerical results are obtained and used to investigate the effect of time taken to add nitrogen gas and initially-induced argon plasma pressure. It is found that lower speeds of adding the nitrogen gas and varying the gas pressure can induce higher plasma density, and inversely lower electron temperature. At high-pressure discharge, the electron density increases when the proportion of nitrogen component is below 40%, while the electron density will keep constant as the nitrogen component further increases. It is also shown that with the increase of initially-induced argon plasma pressure, the density of charged particles increases, and the electron temperature as well as the electric field decrease.     

H2^＋-Like Impurities Confined by Spherical Quantum Dots： a Candidate for Charge Qubits

We have calculated the electron energy of the ground and lower excited states for H2^＋-like impurity states confined in finite spherical quantum dots in GaAs. Based on the characteristics of energy levels, we have proposed a scheme for realizing charge qubit composed by the the ground and the first excited states of this confined double donor system for the first time. In the proposed scheme the charge qubit is coded in terms of the located electronic states.     

Structures and Electronic Properties of CuN （N≤13） Clusters

A systematic study on the structures and electronic properties of copper clusters has been performed using the density functional theory. In the calculation, there are many isomers near the ground state for small copper clusters. Our results show that the three-dimensional isomers of copper clusters start from Cu7 cluster and then show a tendency to form more compact structures. The results of the formation energy and the second derivative of binding energy with duster size show that besides N = 8, N =11 is also a magic number. Furthermore, it is the first time to find that the ground state of 11-atom clusters is a biplanar structure as same as the 13-atom cluster. The clear odd-even alternation as cluster size for the formation energy indicates the stability of electronic close shell existed in the range studied.     

Comparison study of the charge density distribution induced by heavy ions and pulsed lasers in silicon

Heavy ions and pulsed lasers are important means to simulate the ionization damage effects on semiconductor materials. The analytic solution of high-energy heavy ion energy loss in silicon has been obtained using the Bethe-Bloch formula and the Kobetich-Katz theory, and some ionization damage parameters of Fe ions in silicon, such as the track structure and ionized charge density distribution, have been calculated and analyzed according to the theoretical calculation results. Using the Gaussian function and Beer＇s law, the parameters of the track structure and charge density distribution induced by a pulsed laser in silicon have also been calculated and compared with those of Fe ions in silicon, which provides a theoretical basis for ionization damage effect modeling.     

Density functional theory study on the structural and electronic properties of Ag-adsorbed (MgO)_n clusters

Equilibrium geometries, charge distributions, stabilities and electronic properties of the Ag-adsorbed (MgO)n (n = 1-8) clusters have been investigated by density functional theory (DFT) with generalized gradient approximation (GGA) for exchange-correlation functional. The results show that hollow site is energetically preferred for n≥4, and the incoming Ag atoms tend to cluster on the existing Ag cluster. The Mulliken populations indicate that the interaction between the Ag atom and Magnesia clusters is ma...     

BOUND POLARONS IN ASYMMETRIC QUANTUM WELLS IN AN ELECTRIC FIELD

We have proposed the Hamiltonian of a polaron bound to a donor impurity in semiconductor quantum wells (QWs) in the presence of an electric field. The couplings of an electron with the confined bulk like longitudinal optical (L₀) phonons, halfspace L₀ phonons and interface phonons are considered. In particular, the interaction of the impurity with the various phonon modes is also included. We have calculated the ionization energy of a bound polaron in Al_xl Ga_1-xl As/GaAs/Al_xr Ga_1-xr As asymmetric and symmetric QWs. Results are obtained as a function of the barrier height (or equivalently of Al concentration x),the well width, the electric field intensities and the position of impurity in the QWs. Our numerical calculations show clearly that the interaction between the impurity and the phonon field plays an important role in screening the Coulomb interaction. It is shown that for at hin well (＜12nm), the cumulative effects of the electronphonon coupling and the impurityphonon coupling can contribute appreciably to the donor ionization energy and polarizability.     

Structural, elastic, phonon, and electronic properties of MnPd alloy

The structural, elastic, phonon, and electronic properties of MnPd alloy have been investigated by using the first-principles calculations. The calculated lattice constants and electronic structure are in good agreement with the experimental results. The microscopic mechanism of the diffusionless martensitic transition from the paramagnetic B2 (PM-B2) phase to the antiferromagnetic L1₀ (AFM-L1₀) phase through the intermediate paramagnetic L1₀ (PM-L1₀) phase has been explored theoretically. The obtained negative shear modulus C′= (C₁₁-C₁₂)/2 of the PM-B2 phase is closely related to the instability of the cubic B2 phase with respect to the tetragonal distortions. The calculated phonon dispersions for PM-L1₀ and AFM-L1₀ phases indicate that they are dynamically stable. However, the AFM-L1₀ phase is energetically most favorable according to the calculated total energy order, so the PM-L1₀ !AFM-L1₀ transition is caused by the magnetism rather than the electron–phonon interaction. Additionally, the AFM-L1₀ state is stabilized through the formation of a pseudo gap located at the Fermi level. The calculated results show that the CuAu-I type structure in the collinear antiferromagnetic state is dynamically and mechanical stable, thus is the low temperature phase.