ELECTRONIC-STRUCTURES OF THE ALKALI-CONTAINING BUCKMINSTERFULLERENES (A-DELTA-C60) (A=LI,NA,K,RB,CS) AND THE HALOGEN-CONTAINING BUCKMINSTERFULLERENES (H-DELTA-C60) (H=F,CL,BR,I)

The geometrical parameters and electronic structures of C60, (A partial derivative C60) (A = Li, Na, K, Rb, Cs) and (H partial derivative C60) (H = F, Cl, Br, I) have been calculated by the EHMO/ASED (atom superposition and electron delocalization) method. When putting a central atom into the C60 cage, the frontier and subfrontier orbitals of (A partial derivative C60) (A = Li, Na, K, Rb, Cs) and (H partial derivative C60) (H = F, Cl) relative to those of C60 undergo little change and thus, from the viewpoint of charge transfer, A (A = Li, Na, K, Rb, Cs) and H (H = F, Cl) are simply electron donors and acceptors for the C60 cage resPeCtively. Br is an electron acceptor but it does influence the frontier and subfrontier MOs for the C60 cage, and although there is no charge transfer between I and the C60 cage, the frontier and subfrontier MOs for the C60 cage are obviously influenced by I. The stabilities DELTAE(X) (DELTAE(X) = (E(X) + E(C60)) - E(x partial derivative C60)) follow the sequence I < Br < None < Cl < F < Li < Na < K < Rb < Cs while the cage radii r follow the inverse sequence. The stability order and the cage radii order have been explained by means of the (exp-6-1) potential.

DEFECT MODEL OF PHOTOCONVERSION BY OXYGEN IN SEMIINSULATING GAAS

The basic idea of a defect model of photoconversion by an oxygen impurity in semi-insulating GaAs, proposed in an earlier paper, is described in a systematic way. All experiments related to this defect, including high-resolution spectroscopic measurements, piezospectroscopic study, and recent measurements on electronic energy levels, are explained on the basis of this defect model. The predictions of the model are in good agreement with the experiments. A special negative-U mechanism in this defect is discussed in detail with an emphasis on the stability of the charge states. The theoretical basis of using a self-consistent bond-orbital model in the calculation is also given.

AN ANALYSIS OF CHARGE STATES FOR LOCAL VIBRATIONAL-MODES BY OXYGEN DEFECTS IN SEMI-INSULATING GAAS

The high-resolution spectral measurements for new local vibrational modes near 714 cm-1 due to the oxygen defect in semi-insulating GaAs are analyzed on the basis of a model calculation by self-consistent bond orbital approach. Two charge states of oxygen atom with 1 and 2 extra electrons are assigned to be responsible for these local modes. The observed frequencies are explained by the properties of Ga-O-1 and Ga-O-2 bonds and the calculated cohesive energy indicates that the O-2 state is stable. The results are in good agreement with the kinetic analysis.

Electronic structure of quantum spheres and quantum wires

The electronic structures of quantum spheres and quantum wires are studied in the framework of the effective-mass theory. The spin-orbital coupling (SOC) effect is taken into account. On the basis of the zero SOC limit and strong SOC limit the hole quantum energy levels as functions of SOC parameter lambda are obtained. There is a fan region in which the ground and low-lying excited states approach those in the strong SOC limit as lambda increases. Besides, some theoretical results on the corrugated superlattices (CSL) are given.

Competitions of magnetism and superconductivity in FeAs-based materials

Using the numerical unrestricted Hartree-Fock approach, we study the ground state of a two-orbital model describing newly discovered FeAs-based superconductors. We observe the competition of a (0, π) mode spin-density wave and the superconductivity as the doping concentration changes. There might be a small region in the electron-doping side where the magnetism and superconductivity coexist. The superconducting pairing is found to be spin singlet,orbital even, and coexisting sxy + dx~2-y~2 wave (even parity).

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.

Effects of residual C and O impurities on photoluminescence in undoped GaN epilayers

Photoluminescence (PL) was investigated in undoped GaN from 4.8 K to room temperature. The 4.8 K spectra exhibited recombinations of free exciton, donor-acceptor pair (DAP), blue and yellow bands (Ybs). The blue band (BB) was also identified to be a DAP recombination. The YB was assigned to a recombination from deep levels. The energy-dispersive X-ray spectroscopy show that C and O are the main residual impurities in undoped GaN and that C concentration is lower in the epilayers with the stronger BB. The electronic structures of native defects, C and O impurities, and their complexes were calculated using ab initio local-density-functional (LDF) methods with linear muffin-tin-orbital and 72-atomic supercell. The theoretical analyses suggest that the electron transitions from O-N states to C-N and to V-Ga states are responsible for DAP and the BB, respectively, and the electron transitions between the inner levels of the C-N-O-N complex may be responsible for the YB in our samples. (C) 2002 Elsevier Science B.V. All rights reserved.

42CrMo激光焊焊缝组织

42CrMo合金钢C含量高、合金元素含量多、淬硬倾向大,焊接性能差。激光焊接具有功率密度高、焊接变形小等优点,适合焊接传统工艺难焊的同种或异种金属。通过额定功率为3kW的Nd∶YAG固体激光器焊接42CrMo,采用光学显微镜(OM)、扫描电镜(SEM)、X衍射、硬度仪分析了焊缝区域组织、成分和硬度变化。研究结果表明:焊缝区域组织为马氏体,热影响完全淬火区的组织为马氏体+贝氏体组织,热影响不完全淬火区的组织为贝氏体。从焊缝正面到焊缝背面的硬度分布表明:由于焊缝正面有保护气体的作用提高了焊缝正面熔池的冷却速度,使焊缝背面的硬度低于焊缝正面的硬度。

Projected shell model description for high-spin states in neutron-rich Fe isotopes

A systematic study of neutron-rich even-even Fe isotopes with a neutron number from 32 to 42 is carried out by using the projected shell model. Calculations are performed up to the spin I=20 state. Irregularities found in the yrast spectra and in B (E2) values are discussed in terms of neutron excitations to the high-j orbital g(9/2). Furthermore, the neutron two-quasiparticle structure of a low-K negative-parity band and the proton two-quasiparticle structure of a high-K positive-parity band are predicted to exist near the yrast region. Our study reveals a soft nature for the ground state of N approximate to 40 isotopes and emphasizes the important role of the neutron g(9/2) orbital in determining the structure properties for both low- and high-spin states in these nuclei.

Kondo Effect in Carbon Nanotube Quantum Dots with Spin-Orbit Coupling

Motivated by recent experimental observation of spin-orbit coupling in carbon nanotube quantum dots [F. Kuemmeth , Nature (London) 452, 448 (2008)], we investigate in detail its influence on the Kondo effect. The spin-orbit coupling intrinsically lifts out the fourfold degeneracy of a single electron in the dot, thereby breaking the SU(4) symmetry and splitting the Kondo resonance even at zero magnetic field. When the field is applied, the Kondo resonance further splits and exhibits fine multipeak structures resulting from the interplay of spin-orbit coupling and the Zeeman effect. A microscopic cotunneling process for each peak can be uniquely identified. Finally, a purely orbital Kondo effect in the two-electron regime is also predicted.

Baryon magnetic moment and beta decay ratio in colored quark cluster model

Baryon magnetic moments of p, n, Sigma(+), Sigma(-), Xi(0), Xi(-) and the beta decay ratios (G(A)/G(V)) of n -> p, Sigma(-) -> n and Xi(0) -> Sigma(+) are calculated in a colored quark cluster model. With SU(3) breaking, the model gives a good fit to the experimental values of those baryon magnetic moments and the beta decay ratios. Our results show that the orbital motion has a significant contribution to the spin and magnetic moments of those baryons and the strange component. in nucleon is small.

Quantum-mechanical calculations of vibrationally resolved cross sections for non-dissociative charge transfer of O3+ with H-2

Charge transfer due to collisions of ground state O3+ (2s(2)2p P-2) ions with molecular hydrogen is investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) method, and electronic and vibrational state-selective cross sections along with the corresponding differential cross sections are calculated for projectile energies of 100, 500, 1000 and 5000 eV/u at the orientation angles of 25 degrees,45 degrees and 89 degrees. The adiabatic potentials and radial coupling matrix elements utilized in the QMOCC calculations were obtained with the spin-coupled valence-bond approach. The infinite order sudden approximation (IOSA) and the vibrational sudden approximation (VSA) are utilized to deal with the rotation of H-2 and the coupling between the electron and the vibration of H-2. It is found that the distribution of vibrationally resolved cross sections with the vibrational quantum number upsilon' of H-2(+) (upsilon') varies with the increment of the projectile energy; and the electronic and vibrational stateselective differential cross sections show similar behaviors: there is a highest platform within a very small scattering angle, beyond which the differential cross sections decrease as the scattering angle increases and lots of oscillating structures appear, where the scattering angle of the first structure decreases as E-P(-1/2) with the increment of the projectile energy E-P; and the structure and amplitude of the differential cross sections are sensitive to the orientation of molecule H-2, which provides a possibility to identify the orientations of molecule H-2 by the vibrational state-selective differential scattering processes.