Electronic structure and optical property of semiconductor nanocrystallites

Semiconductor nanostructures show many special physical properties associated with quantum confinement effects, and have many applications in the opto-electronic and microelectronic fields. However, it is difficult to calculate their electronic states by the ordinary plane wave or linear combination of atomic orbital methods. In this paper, we review some of our works in this field, including semiconductor clusters, self-assembled quantum dots, and diluted magnetic semiconductor quantum dots. In semiconductor clusters we introduce energy bands and effective-mass Hamiltonian of wurtzite structure semiconductors, electronic structures and optical properties of spherical clusters, ellipsoidal clusters, and nanowires. In self-assembled quantum dots we introduce electronic structures and transport properties of quantum rings and quantum dots, and resonant tunneling of 3-dimensional quantum dots. In diluted magnetic semiconductor quantum dots we introduce magnetic-optical properties, and magnetic field tuning of the effective g factor in a diluted magnetic semiconductor quantum dot. (C) 2004 Elsevier B.V. All rights reserved.

Theoretical Study on Inner Shell Electron Impact Excitation of Lithium

Cross sections for electron impact excitation of lithium from the ground state 1s(2)2s to the excited states 1s2s(2), 1s2p(2), 1s2snp (n = 2-5), 1s2sns (n = 3-5), 1s2pns (n = 3-5), and 1s2pnp (n = 3-5) are calculated by using a full relativistic distorted wave method. The latest experimental electron energy loss spectra for inner-shell electron excitations of lithium at a given incident electron energy of 2500 eV [Chin. Phys. Lett. 25 (2008) 3649] have been reproduced by the present theoretical investigation excellently. At the same time, the structures of electron energy loss spectra of lithium at low incident electron energy are also predicted theoretically, it is found that the electron energy loss spectra in the energy region of 55-57 eV show two-peak structures.

Electron impact excitation of xenon from the metastable state to the excited states

The electron impact excitation cross sections from the lowest metastable state 5p(5)6sJ = 2 to the six lowest excited states of the 5p(5)6p configuration of xenon are calculated systematically by using the fully relativistic distorted wave method. In order to discuss the effects of target state descriptions on the electron impact excitation cross sections, two correlation models are used to describe the target states based on the multiconfiguration Dirac-Fock (MCDF) method. It is found that the correlation effects play a very important role in low energy impact. For high energy impact, however, the cross sections are not sensitive to the description of the target states, but many more partial waves must be included.

Differential and Integral Cross Sections for Electron Impact Excitation of Lithium

The differential and integral cross sections for electron impact excitation of lithium from the ground state 1s(2)2s to excited states 1s(2)2p, 1s(2)3l (l = s,p,d) and 1s(2)4l (l = s,p,d,f) at incident energies ranging from 5 eV to 25 eV are calculated by using a full relativistic distorted wave method. The target state wavefunctions are calculated by using the Grasp92 code. The continuum orbitals are computed in the distorted-wave approximation, in which the direct and exchange potentials among all the electrons are included. A part of the cross sections are compared with the available experimental data and with the previous theoretical values. It is found that, for the integral cross sections, the present calculations are in good agreement with the time-independent distorted wave method calculation, for differential cross sections, our results agree with the experimental data very well.

First Principles Investigation on the Ultra-Incompressible and Hard TaN

The structural, electronic, and mechanical properties of TaN were investigated by use of the density functional theory (DFT). Eight structures were considered, i.e.. hexagonal WC TaN, NiAs, wurtzite, and CoSn structures. cubic NaCl. zinc-blende and CsCl structures. The results indicate that TaN in TaN-type structure is the most stable at ambient conditions among the considered structures. Above 5 GPa, TaN in WC-type structure becomes energetically the most stable phase. They are also stable both thermodynamically and mechanically. TaN in WC-type has the largest shear Modulus 243 GPa and large bulk modulus 337 GPa among the considered structures. The Volume compressibility is slightly larger than diamond, but smaller than c-BN at pressures from 0 to 100 GPa. The compressibility along the c axis is smaller than the linear compressibility of both diamond and c-BN.

Charge disproportionation in CaCu3Fe4O12

First-principles calculations using the APW+lo method, as implemented in the WIEN2K code, have been used to investigate the structural, electronic, and magnetic properties of the perovskite CaCu3Fe4O12, including the high-temperature Im-3 and low-temperature Pn-3 phase. The high-temperature phase presents a homogeneous valence and an orbital degenerate half-metallic behavior, which is consistent with the previous theoretical result. Instead orbital ordering, charge ordering, or disproportionation on Fe sites occur in the low-temperature phase, leading to the insulating character. More importantly, the charge disproportionation is of 2d(5)L -> d(5)L(2) + d(5) type (where L denotes an oxygen hole or a ligand hole), and the origin for the phenomenon is discussed in detail.

利用台阵面波资料研究华北克拉通北缘燕山褶皱带及其邻区的地壳与上地幔结构

The continent of eastern China, especially the North China Craton (NCC), has endured intensive tectonic renovation during Mesozoic and Cenozoic, with the presence of widespread magmatism, high heat flow and development of large sedimentary basins and mountain ranges. The cratonic lithosphere of the region has been destroyed remarkably, which is characterized by not only a significant reduction in thickness but also complex modifications in physical and chemical properties of the lithosphere. As for the tectonic regime controlling the evolution of the NCC, various models have been put forward, including the impingement of mantle plumes (“mushroom cloud” model), the collision of south China block and north China block, the subduction of the Pacific plate, etc. Lithosphere delamination and thermal erosion were proposed as the two end-member mechanisms of the lithospheric thinning. However, given the paucity of the data, deep structural evidence is currently still scarce for distinguishing and testifying these models. To better understand the deep structure of the NCC, from 2000 to the present, temporary seismic array observations have been conducted in the NCC by the Seismological Laboratory of the Institute of the Geology and Geophysics, Chinese Academy of Sciences under the North China Interior Structure Project (NCISP). Many arrays extend from the North China Craton and the off-craton regions, and traverse a lot of main tectonic boundaries. A total of more than 300 broadband seismic stations have been deployed along several profiles that traversed the major tectonic units within the craton’s interior, at the boundary areas and in the neighboring off-craton regions. These stations recorded abundant high-quality data, which provides an unprecedented opportunity for us to unravel the deep structural features of the NCC using seismological methods. Among all the seismological methods, the surface wave method appears to be an efficient and widely adopted technique in studying the crustal and upper mantle structures. In particular, it can provide the absolute values of S-wave velocity that are difficult to obtain with other methods. Benefiting from the deployment of dense seismic arrays, progresses have been made in improving the spatial resolution of surface wave imaging, which makes it possible to resolve the fine-scale velocity structures of the crust and upper mantle based on surface wave analysis. Meanwhile, the differences in the S-wave velocities derived from Rayleigh and Love wave data can provide information on the radial anisotropy beneath the seismic arrays. In this thesis, using the NCISP-III broadband data and based on phase velocity dispersion analysis and inversion of fundamental mode Rayleigh and Love waves, I investigated the lateral variations in the S-wave velocity structure of the crust and uppermost mantle beneath the Yanshan Belt and adjacent regions at the northeastern boundary of the NCC. Based on the constructed structural images, I discussed possible deep processes of the craton destruction in the study region.

A New Version of Smoothed Point Method to Simulate Linear Elastic Wave Propagation

By using the kernel function of the smoothed particle hydrodynamics (SPH) and modification of statistical volumes of the boundary points and their kernel functions, a new version of smoothed point method is established for simulating elastic waves in solid. With the simplicity of SPH kept, the method is easy to handle stress boundary conditions, especially for the transmitting boundary condition. A result improving by de-convolution is also proposed to achieve high accuracy under a relatively large smooth length. A numerical example is given and compared favorably with the analytical solution.

Improved Analysis Method for Wave-Induced Pipeline Stability on Sandy Seabed

The existing Det Norske Veritas DNV Recommended Practice RP E305 for pipeline on-bottom stability is mainly based on the pipe–soil interaction model reported by Wagner et al. in 1987, and the wake model reported by Lambrakos et al. in 1987, to calculate the soil resistance and the hydrodynamic forces upon pipeline, respectively. Unlike the methods in the DNV Practice, in this paper, an improved analysis method is proposed for the on-bottom stability of a submarine pipeline, which is based on the relationships between Um/ gD 0.5 and Ws / D2 for various restraint conditions obtained by the hydrodynamic loading experiments, taking into account the coupling effects between wave, pipeline, and sandy seabed. The analysis procedure is illustrated with a detailed flow chart. A comparison is made between the submerged weights of pipeline predicted with the DNV Practice and those with the new method. The proposed analysis method may provide a helpful tool for the engineering practice of pipeline on-bottom stability design.

Stress intensity factors calculation in anti-plane fracture problem by orthogonal integral extraction method based on femol

For an anti-plane problem, the differential operator is self-adjoint and the corresponding eigenfunctions belong to the Hilbert space. The orthogonal property between eigenfunctions (or between the derivatives of eigenfunctions) of anti-plane problem is exploited. We developed for the first time two sets of radius-independent orthogonal integrals for extraction of stress intensity factors (SIFs), so any order SIF can be extracted based on a certain known solution of displacement (an analytic result or a numerical result). Many numerical examples based on the finite element method of lines (FEMOL) show that the present method is very powerful and efficient.

3-dimensional transient wave response in a cracked elastic solid

The three-dimensional transient wave response problem is presented for an infinite elastic medium weakened by a plane crack of infinite length and finite width. Tractions are applied suddenly to the crack, which simulates the case of impact loading. The integral transforms are utilized to reduce the problem to a standard Fredholm integral equation in the Laplace transform variable and sequentially invert the Laplace transforms of the stress components by numerical inversion method. The dynamic mode I stress intensity factors at the crack tip are obtained and some numerical results are presented in graphical form.

Optimization of tried wave-function in quantum monte-carlo method

A method for optimizing tried wave functions in quantum Monte Carlo method has been found and used to calculate the energies of molecules, such as H-2, Li-2, H-3+, H-3 and H-4. Good results were obtained.

A shock tube method in the kinetic study of nonequilibrium ionization-recombination by rarefaction wave cooling

A shock tube method is introduced to study the ionization–recombination kinetics of high temperature gas, in which a test gas is heated and ionized by a reflected shock wave and subsequently quenched by a strong rarefaction wave reflected on the end wall of the driver section as the main cooling wave associated with a rarefaction wave incident back into region 5 when the reflected shock wave interacts with the contact surface. As the quenching rate of the strong rarefaction wave reaches 106 K/s, a nonequilibrium ionization-recombination process occurs, during which the ion recombination with electrons dominates.

Numerical study on heavy rigid particle motion in a plane wake flow by spectral element method

Experimental particle dispersion patterns in a plane wake flow at a high Reynolds number have been predicted numerically by discrete vortex method (Phys. Fluids A 1992; 4:2244-2251; Int. J. Multiphase Flow 2000; 26:1583-1607). To address the particle motion at a moderate Reynolds number, spectral element method is employed to provide an instantaneous wake flow field for particle dynamics equations, which are solved to make a detail classification of the patterns in relation to the Stokes and Froude numbers. It is found that particle motion features only depend on the Stokes number at a high Froude number and depend on both numbers at a low Froude number. A ratio of the Stokes number to squared Froude number is introduced and threshold values of this parameter are evaluated that delineate the different regions of particle behavior. The parameter describes approximately the gravitational settling velocity divided by the characteristic velocity of wake flow. In order to present effects of particle density but preserve rigid sphere, hollow sphere particle dynamics in the plane wake flow is investigated. The evolution of hollow particle motion patterns for the increase of equivalent particle density corresponds to that of solid particle motion patterns for the decrease of particle size. Although the thresholds change a little, the parameter can still make a good qualitative classification of particle motion patterns as the inner diameter changes.