1ST PRINCIPLE CALCULATIONS OF QUASI-PARTICLE ENERGIES FOR BAND STRUCTURES OF SI AND GAAS

We have applied the Green function theory in GW approximation to calculate the quasiparticle energies for semiconductors Si and GaAs. Good agreements of the calculated excitation energies and fundamental energy gaps with the experimental band structures were achieved. We obtained the calculated fundamental gaps of Si and GaAs to be 1.22 and 1.42 eV in comparison to the experimental values of 1.17 and 1.52 eV, respectively. Ab initio pseudopotential method has been used to generate basis wavefunctions and charge densities for calculating dielectric matrix elements and electron self-energies.

1ST-PRINCIPLES CALCULATIONS FOR QUASI-PARTICLE ENERGIES OF GAP AND GAAS

We have applied the Green-function method in the GW approximation to calculate quasiparticle energies for the semiconductors GaP and GaAs. Good agreement between the calculated excitation energies and the experimental results was achieved. We obtained calculated direct band gaps of GaP and GaAs of 2.93 and 1.42 eV, respectively, in comparison with the experimental values of 2.90 and 1.52 eV, respectively. An ab initio pseudopotential method has been used to generate basis wave functions and charge densities for calculating the dielectric matrix elements and self-enegies. To evaluate the dynamical effects of the screened interaction, the generalized-plasma-pole model has been utilized to extend the dielectric matrix elements from static results to finite frequencies. We presen the calculated quasiparticle energies at various high-symmetry points of the Brillouin zone and compare them with the experimental results and other calculations.

1ST PRINCIPLE CALCULATIONS OF QUASI-PARTICLE ENERGIES FOR BAND STRUCTURES OF SEMICONDUCTORS

We successfully applied the Green function theory in GW approximation to calculate the quasiparticle energies for semiconductors Si and GaAs. Ab initio pseudopotential method was adopted to generate basis wavefunctions and charge densities for calculating dielectric matrix elements and electron self-energies. To evaluate dynamical effects of screened interaction, GPP model was utilized to extend dieletric matrix elements from static results to finite frequencies. We give a full account of the theoretical background and the technical details for the first principle pseudopotential calculations of quasiparticle energies in semiconductors and insulators. Careful analyses are given for the effective and accurate evaluations of dielectric matrix elements and quasiparticle self-energies by using the symmetry properties of basis wavefunctions and eigenenergies. Good agreements between the calculated excitation energies and fundamental energy gaps and the experimental band structures were achieved.

2-DELTA-FUNCTION GENERALIZED PLASMA POLE MODEL FOR 1ST PRINCIPLE CALCULATIONS OF QUASI-PARTICLE ENERGIES IN MANY-ELECTRON SYSTEMS

To evaluate the dynamical effects of the screened interaction in the calculations of quasiparticle energies in many-electron systems a two-delta-function generalized plasma pole model (GPP) is introduced to simulate the dynamical dielectric function. The usual single delta-function GPP model has the drawback of over simplifications and for the crystals without the center of symmetry is inappropriate to describe the finite frequency behavior for dielectric function matrices. The discrete frequency summation method requires too much computation to achieve converged results since ab initio calculations of dielectric function matrices are to be carried out for many different frequencies. The two-delta GPP model is an optimization of the two approaches. We analyze the two-delta GPP model and propose a method to determine from the first principle calculations the amplitudes and effective frequencies of these delta-functions. Analytical solutions are found for the second order equations for the parameter matrices entering the model. This enables realistic applications of the method to the first principle quasiparticle calculations and makes the calculations truly adjustable parameter free.

DETERMINATION OF THE X-CONDUCTION-SUBBAND ENERGIES IN TYPE-II GAAS/ALAS/GAAS QUANTUM-WELL BY DEEP-LEVEL TRANSIENT SPECTROSCOPY

Using deep level transient spectroscopy (DLTS) the X conduction-subband energy levels in an AlAs well sandwiched by double GaAs layers were determined. Calculation gives eight subbands in the well with well width of 50 Angstrom. Among them, five levels and the other three remainders are determined by using the large longitudinal electron effective mass m(1)(1.1m(0)) and transverse electron effective mass m(t)(0.19m(0)) at X valley, respectively. Two subbands with the height energies were hardly detectable and the other six ones with lower energies are active in the present DLTS study. Because these six subbands are close to each other, we divided them into three groups. Experimentally, we observed three signals induced from the three groups. A good agreement between the calculation and experiment was obtained. (C) 1995 American Institute of Physics.

Fusion dynamics of symmetric systems near barrier energies

Within the framework of the improved isospin-dependent quantum molecular dynamics (ImIQMD) model,he fusion dynamics of symmetric reaction systems are investigated systematically. Calculations show that the number of nucleon transfer in the neck region is appreciably dependent on the incident energies, but strongly on he reaction systems. A comparison of the neck dynamics is performed for the symmetric reactions 58Ni+58Niand 64Ni+64Ni at energies in the vicinity of the Coulomb barrier. An increase of the ratios of the neutron to proton in the neck region at initial collision stage is observed and obvious for the latter system, which reduces the fusion barrier of two colliding nuclei. The distribution of the dynamical fusion barriers and the fusion excitation functions are calculated and compared with the available experimental data.

Kinetic energies of C-n(+) (n <= 58) fragment ions produced by nanosecond laser impact on C-60

Laser-induced fragmentation of C-60 has been studied using a time-of-flight mass spectrometric technique. The average kinetic energies of fragment ions C-n(+) (n <= 58) have been extracted from the measured full width at half maximum (FWHM) of ion beam profiles. The primary formation mechanism of small fragment ion C-n(+) (n < 30) is assumed to be a two-step fragmentation process: C60 sequential decay to unstable C-30(+) ion and the binary fission of C-30(+). Considering a second photo absorption process in the later part of laser pulse duration, good agreement is achieved between experiment and theoretical description of photoion formation. (C) 2009 Elsevier B. V. All rights reserved.

THEORETICAL STUDY ON pp -> pn pi(+) REACTION AT MEDIUM ENERGIES

The pp -> pn pi(+) reaction is a channel with the largest total cross section for pp collision in COSY/CSR energy region. In this work, we investigate individual contributions from various N* and Delta* resonances with mass up to about 2 GeV for the pp -> pn pi(+) reaction. We extend a resonance model, which can reproduce the observed total cross section quite well, to give theoretical predictions of various differential cross sections for the present reaction at T-p = 2.88 GeV. It could serve as a reference for identifying new physics in the future experiments at HIRFL-CSR.

Nuclear stopping and compression in heavy-ion collisions at intermediate energies

The nuclear stopping and the radial flow are investigated with an isospin-dependent quantum molecular dynamics (IQMD) model for Ni + Ni and Pb + Pb from 0.4 to and 1.2 GeV/u. The expansion velocity as well as the degree of nuclear stopping are higher in the heavier system at all energies. The ratio between the flow energy and the total available energy in center of mass of the colliding systems exhibits a positive correlation to the degree of nuclear stopping. The maximum density (rho(max)) achieved in the compression is comparable to the hydrodynamics prediction only if the non-zero collision time effect is taken into account in the later. Due to the partial transparency, the growing of the maximum density achieved in the central region of the fireball with the increase of beam energy becomes gradually flat in the 1 GeV/u energy regime. (C) 2008 Elsevier B.V. All rights reserved.

Alpha decay energies and half-lives for possibly synthesized superheavy elements

We investigate the ground state properties of some superheavy nuclei, which may be synthesized in future experiments. Special emphases are placed on the alpha decay energies and half-lives. The alpha decay energies and half-lives from different theoretical models are compared and discussed comprehensively. Through these calculations and comparisons, the optimal superheavy elements to be synthesized in future experiments are proposed theoretically.