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.

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.

Rotation-driven prolate-to-oblate shape phase transition in W-190: A projected shell model study

A shape phase transition is demonstrated to occur in W-190 by applying the projected shell model, which goes beyond the usual mean-field approximation. Rotation alignment of neutrons in the high-j, i(13/2) orbital drives the yrast sequence of the system, changing suddenly from prolate to oblate shape at angular momentum 10h. We propose observables to test the picture.

Ab initio calculations of differential cross sections for single charge transfer in He-3(2+)+He-4 collisions

The single charge transfer process in He-3(2+)+He-4 collisions is investigated using the quantum-mechanical molecular-orbital close-coupling method, in which the adiabatic potentials and radial couplings are calculated by using the ab initio multireference single- and double-excitation configuration interaction methods. The differential cross sections for the single charge transfer are presented at the laboratorial energies E = 6 keV and 10 keV for the projectile He-3(2+). Comparison with the existing data shows that the present results are better in agreement with the experimental measurements than other calculations in the dominant small angle scattering, which is attributed to the accurate calculations of the adiabatic potentials and the radial couplings.

X-ray photoelectron spectroscopy study on GaN crystal irradiated by slow highly charged ions

We utilize slow highly charged ions of Xeq+ and Pbq+ to irradiate GaN crystal films grown on sapphire substrate, and use X-ray photoelectron spectroscopy to analyze its surface chemical composition and chemical state of the elements. The results show that highly charged ions can etch the sample surface obviously, and the GaN sample irradiated by highly charged ions has N depletion or is Ga rich on its surface. Besides, the relative content of Ga-Ga bond increases as the dose and charge state of the incident ions increase. In addition, the binding energy of Ga 3d(5/2) electrons corresponding to Ga-Ga bond of the irradiated GaN sample is smaller compared with that of the Ga bulk material. This can be attributed to the lattice damage, which shifts the binding energy of inner orbital electrons to the lower end.

Observation of charge-dependent azimuthal correlations and possible local strong parity violation in heavy-ion collisions

Parity (P)-odd domains, corresponding to nontrivial topological solutions of the QCD vacuum, might be created during relativistic heavy-ion collisions. These domains are predicted to lead to charge separation of quarks along the orbital momentum of the system created in noncentral collisions. To study this effect, we investigate a three-particle mixed-harmonics azimuthal correlator which is a P-even observable, but directly sensitive to the charge-separation effect. We report measurements of this observable using the STAR detector in Au + Au and Cu + Cu collisions at root s(NN) = 200 and 62 GeV. The results are presented as a function of collision centrality, particle separation in rapidity, and particle transverse momentum. A signal consistent with several of the theoretical expectations is detected in all four data sets. We compare our results to the predictions of existing event generators and discuss in detail possible contributions from other effects that are not related to P violation.

CHARMED BARYON IN A STRING MODEL

Charmed baryon spectroscopy has been studied under a string model. In this model, charmed baryons are composed of a diquark and a charm quark which are connected by a constant tension. In this diquark picture, the quantum numbers J(P) of confirmed baryons have been well assigned. Energies of the first and second orbital excitations have been predicted and compared with the experimental data. Meanwhile, diquark masses have been extracted in the background of charm quark which satisfy a splitting relation based on spin-spin interaction.

Theoretical study on the mechanism of the reaction of CH4+MgO

The reactions of (1) CH4 + MgO --> MgOH. + CH3. and (2) CH4 + MgO --> Mg + CH3OH have been studied on the singlet spin state potential energy surface at the MP2/6-311+G(2d,2p) level. These two reaction channels, both involving intermediates and transition states, have been rationalized by the structures of the species involved, natural bond orbital (NBO), and vibrational frequency analysis. We have considered two initial interacting models between CH4 and MgO: a collinear C-H approach to the O end of the MgO forming the MgOCH4 complex with C-3nu symmetry and three hydrogen atoms of the methane point to the Mg end of the MgO forming the OMgCH4 complex with C-1 symmetry. The calculations predict that reactions 1 and 2 are exothermic by 39.8 and 86.5 kJ mol(-1), respectively. Also, the former reaction proceeds more easily than the latter, and the complex HOMgCH3 is energetically preferred in the reaction of MgO + CH4.

基于进化计算的航天器轨道机动优化方法

轨道机动是航天器执行空间任务的基础，对轨道机动进行优化设计非常重要。 近年来，小推力发动机技术不断成熟，由于小推力发动机具有高比冲、低成本的优点，逐渐被用于轨道机动系统中。小推力轨道机动与常规轨道机动的不同在于小推力情况下，航天器变轨时间长，推力作用时间长，这使小推力轨道机动的优化设计极为困难。因此，小推力轨道机动优化成为航天器轨道机动优化领域的难点和热点，吸引了大批学者的关注和研究。本文对基于进化算法的小推力轨道转移时间-能量优化方法进行了研究。 由于进化算法属于一种参数优化方法，不能直接用于求解泛函形式表示的轨道转移优化问题。因此，本文引入并改进了一种基于Lyapunov反馈控制律的小推力转移轨道设计方法，使用该方法将小推力轨道转移最优控制问题转换成适合进化算法求解的多目标优化问题。 为了求解转换后的多目标优化问题，提出了一种 支配混合多目标进化算法。该算法使用基于 支配概念的选择算子，在保持群体多样性的同时，避免了许多多目标进化算法存在的退化现象。同时，为了改进算法局部搜索能力，将局部搜索方法与算法结合，构造出串行混合算法结构。 数值实验证明，本文提出的方法能够有效求解小推力轨道转移时间-能量优化问题。