Electronic states of a two-dimensional electron system in a lateral superlattice and a perpendicular magnetic field

The electronic state of a two-dimensional electron system (2DES) in the presence of a perpendicular uniform magnetic field and a lateral superlattice (LS) is investigated theoretically. A comparative study is made between a LS induced by a spatial electrostatic potential modulation (referred to as a PMLS) and that induced by a spatial magnetic-field modulation (referred ro asa MMLS). By utilizing a finite-temperature self-consistent Hartree-Fock approximation scheme; the dependence of the electronic state on different system parameters (e.g., the modulation period, the modulation strength, the effective electron-electron interaction strength, the averaged electron density, and the system temperature) is studied in detail. The inclusion of exchange effect is found to bring qualitative changes to the electronic state of a PMLS, leading generally to a nonuniform spin splitting, and consequently the behavior of the electronic state becomes similar to that of a MMLS. The Landau-level coupling is taken into account, and is found to introduce some interesting features not observed before. It is also found that, even in the regime of intermediate modulation strength, the density dependence of the spin splitting of energy levels, either for a PMLS or a MMLS, can be qualitatively understood within the picture of a 2DES in a perpendicular magnetic field with the modulation viewed as a perturbation. [S0163-1829(97)02248-0].

Hyperfine quenching of the 3s3p P-3(0) level in Mg-like ions

Hyperfine quenching rates of the 3s3p P-3(0) level in Mg-like ions were calculated using the GRASP2K package based on the multi-configuration Dirac-Hartree-Fock method. Valence and core-valence correlation effects were accounted for in a systematic way. Breit interactions and QED effects were included in the subsequent relativistic CI calculations. Calculated rates were compared with other theoretical values and with experiment, and a good agreement with the latest experimental value for the Al-27(+) ion (Rosenband et al 2007 Phys. Rev. Lett. 98 220801) was found. Furthermore, we showed in detail the contributions from Breit interaction and QED effects to concerned physical properties. Finally, electronic data were presented in terms of a general scaling law in Z that, given isotopic nuclear spin and magnetic moment, allows hyperfine-induced decay rates to be estimated for any isotope along the isoelectronic sequence.

DBHF approach and thermodynamic consistency for nuclear matter calculations

Within the framework of Dirac Brueckner-Hartree-Fock (DBHF) approach, we calculate the energy per nucleon, the pressure, the nucleon self-energy, and the single-nucleon energy in the nuclear matter by adopting two different covariant representations for T-matrix. We mainly investigate the influence of different covariant representations on the satisfiable extent of the Hugenholtz-Van Hove (HVH) theorem in the nuclear medium in the framework of DBHF. By adopting the two different covariant representations of T-matrix, the predicted nucleon self-energy shows a quite different momentum and density dependence. Different covariant representations affect remarkably the satisfiable extent of the HVH theorem. By adopting the complete pseudo-vector representation of the T-matrix, HVH theorem is largely violated, which is in agreement with the result in the non-relativistic Brueckner-Hartree-Fock approach and reflects the importance of ground state correlations for single nucleon properties in nuclear medium, whereas by using the pseudoscalar representation, the ground state correlation cannot be shown. It indicates that the complete pseudo-vector presentation is more feasible than the pseudo-scalar one.

Two-electron-one-photon M1 and E2 transitions between the states of the 2p(3) and 2s(2)2p odd configurations for B-like ions with 18 <= Z <= 92

Two-electron-one-photon (TEOP) M1 and E2 transition energies, line strengths and transition probabilities between the states of the 2p(3) and 2s(2)2p odd configurations for B-like ions with 18 <= Z <= 92 have been calculated using the GRASP2K package based on the multiconfiguration Dirac-Hartree-Fock (MCDHF) method. Employing active-space techniques to expand the configuration list, we have systematically considered the valence, core-valence and core-core electron correlation effects. Breit interaction and quantum electrodynamical (QED) effects were also included to correct atomic state wavefunctions and the corresponding energies. Influences of electron correlation, Breit interaction and QED effects on transition energies and line strengths of the TEOP M1 and E2 transitions were analysed in detail. The present results were also compared with other theoretical and experimental values.

非相对论重离子碰撞动力学的两体关联输运理论

论文系统地介绍和分析了当前几类描述重离子碰撞动力学过程输运理论的优点和缺点，并针对这些理论的不足作为建立我们理论模型的出发点。例如BUU（Boltzmann-Uehling-Uhlenbeck）系列的输运过程，可以通过不同方法从量子多体理论依照扩展的时间相关的Hartree-Fock（ETDHF）的基本思想推导出来，并对重离子碰撞过程中有关平均场物理量给出了合理的描述。但由于推导中采用了一些半经典近似和参数化近似，破坏了平均场合碰撞项之间的动力学自洽耦合。特别是数值计算中采用了实验粒子系综平均法，从而丢失了多体关联和涨落，使其无法直接描述重离子碰撞中基本的碎块形成和多重碎裂过程。而量子分子动力学（QMD）系列的理论能够给出重离子碰撞过程中碎块形成的动力学描述，但至今无法从量子多体理论推导出有关QMD的输运方程。碰撞项是在数值计算中通过Monte Carlo抽样技术人为地加入的。那么，如何从量子多体理论出发推导出描述重离子碰撞动力学过程的，可将时间相关的平均场，多体关联进行自洽耦合描述的量子输运理论就成了本论文工作的中心目的。 基于王顺金等人建立的多体关联动力学理论，选用时间相关的相干态单粒子基矢作为新理论的工作表象，对两体关联动力学中的一体密度矩阵和两体关联函数进行轨道展开，推导出了描述非相对论重离子碰撞动力学过程的两体关联输运理论TBCTT（Two-Body Correlation Transport Theory）。TBCTT是一组包括时间相关的平均场，两体关联和Pauli原理的自洽耦合的动力学方程组。其中时间相关的相干单粒子基矢是该理论的一个关键问题。其时间演化的动力学可由多种不同的方法得到，如时间相关的Hartree-Fock方法，时间相关的变分方法等。但作为建立TBCTT工作的第一步，为了计算简便，我们采用经典的Hamilton方程来描述相干单粒子基矢中相空间参数的时间演化，然后通过与两体关联动力学的耦合而恢复TBCCT基本的量子特征。 利用TBCTT对几组轻的碰撞系统进行了数值计算和分析。计算结果表明：TBCTT可以给出重离子碰撞过程中的有关物理量时间演化过程的合理描述，得到了在不同入射道条件下与QMD模型的可比性结果。同时也在组态空间的有限截断和两体关联函数不同的等级截断下均得到了碰撞系统总动量，总能量和总粒子数的近似守恒结果，特别是能量守恒，这是一般半经典输运理论中一个重要的困难问题。另外还得到了两体关联函数不同的等级截断近似对碰撞动力学方面不同的描述。所用这些数值计算结果充分表明：TBCTT是一个有希望和有发展前途的能够描述重离子碰撞动力学的量子输运理论。最后我们对当前计算中所采用的近似和存在的问题进行了分析和讨论，提出了进一步改进和完善TBCTT的途径和方案。 我们在开始TBCTT的研究之前还对QMD进行了仔细的研究和改进。通过在平均场中引入Pauli势和对称势并利用摩擦冷却方法构造原子核基态，得到了一种改进的量子分子动力学MQMD。利用这种MQMD研究了12C+12C反应多重碎裂过程中的核结构效应，得到了与AMD和实验数据基本一致的结果。对QMD的改进和应用为开展TBCTT的研究工作创造了必要条件和准备。

Structural stability and electronic state of transition metal trimers

Ground state geometries were searched for transition metal trimers Sc-3, Y-3, La-3, Lu-3, Ti-3, Zr-3, and Hf-3 by density functional methods. For all the studied trimers, our calculation indicates that the ground state geometries are either equilateral triangle (Zr-3 and Hf-3) or near equilateral triangle (Ti-3, Sc-3, Y-3, La-3, and Lu-3). For rare earth trimers Sc-3, Y-3, La-3, and Lu-3, isosceles triangle (near equilateral triangle) at quartet state is the ground state. Isosceles triangle at doublet state is the competitive candidate for the ground state. For Zr-3 and Hf-3, equilateral triangle at singlet state is the most stable. For Ti-3, isosceles triangle (near equilateral triangle) at quintet state gives the ground state. For Sc-3, Zr-3, and Hf-3, where experimental results are available, the predicted geometries are in agreement with experiment in which the ground state is equilateral triangle (Zr-3) or fluxional (Sc-3 and Hf-3). For Y-3, the calculated geometry is in agreement with experimental observation and previous theoretical study that Y-3 is a bent molecule for the ground state.

Structures and vibrational spectra of C-2 and LaC2+ clusters

C-2 and LaC2+ were studied using Hartree-Fock(HF), B3LYP (Becke 3-paremeter-Lee-Yang-Parr) density functional method, second-order Moller-Plesset perturbation (MP2) and coupled cluster singles and doubles with non-iterative triples(CCSD(T)) methods. The basis set employed was LANL1DZ. Geometries, vibrational frequencies and other quantities were reported. The results showed that for C-2, all the methods performed well for low spin state (singlet), while only HF and B3LYP remained so for high spin state (triplet). For LaC2+, four isomers were presented and fully optimized. The results suggested that linear isomers with C-infinity v and D-infinity h symmetries were predicted to be saddle points on the energy surface for all the methods, while for isomers with C-2 upsilon and C-s symmetries, they were local minima except C-2 upsilon at B3LYP level, and were isoenergetic at HF, MP2 and CCSD(T) levels, near isoenergetic at B3LYP level. From the differences between HOMO and LUMO, it is also known that the isomers with C-2 upsilon and C-s symmetries offer the largest values and therefore correspond to the most stable structure. For La-C bond lengths, B3LYP gives the shortest, the order is B3LYP

Mode softening in charge-density excitations of a two-dimensional electron gas driven by Rashba spin-orbit interaction

The electron density response of a uniform two-dimensional (2D) electron gas is investigated in the presence of a perpendicular magnetic field and Rashba spin-orbit interaction (SOI). It is found that, within the Hartree-Fock approximation, a charge density excitation mode below the cyclotron resonance frequency shows a mode softening behavior, when the spin-orbit coupling strength falls into a certain interval. This mode softening indicates that the ground state of an interacting uniform 2D electron gas may be driven by the Rashba SOI to undergo a phase transition to a nonuniform charge density wave state.

笼内金属富勒烯Gd@C_(82)的分离和质谱研究

由于其独特的电子结构，笼内金属富勒烯（碳笼内包容金属原子）的研究一直吸引着人们极大的兴趣，目前已经合成并分离出的笼内金属富勒烯主要包括碳笼内包容铱、钪、镧系原子等。在本论文中我们利用质谱技术对笼内金属富勒烯Gd_2@C_(82)气相离子行为和C_(60)与丙烯酸甲酯气相离子反应进行研究，X光电子能谱对碳笼内轧原子的价态进行研究。笼内金属富勒烯Gd_2@C_(82)是利用电弧放电法合成的。将碳份与三氧化二钆 （C：Gd=1：100, 摩尔比）灌入碳棒，将为棒前处理后，在氦气份保护下进行放电。通过对空心富勒烯在不同沸点的溶解情况进行了研究，发现大碳数的空心富勒烯在高沸点容剂中有较大的溶解度。利用两步高温高压法，既先利用1，2，4－三甲2基苯对大碳数的空心富勒烯进行分离，然后利用吡啶对笼内金属富勒烯进行提取。利用三种不同的质谱电离方式：电喷雾 （ESI），激光解析飞行时间（LDI-TOF），共振电子捕获技术（REC）来研究笼内金属富勒烯的气相离子特征。实验结果表明LDI-TOF和REC电离技术得到的质谱谱图中，笼内金属富勒烯和空心富勒烯均出现分子离子峰，但在电喷雾质谱谱图中只有笼内金属富勒烯出现分子离子峰。结合这一实验结果和理论分析说明碳笼内钆离子偏离碳中心位置。通过对比笼内金属富勒烯Gd@C_(82)和三氧化二钆中钆离子的光电子能谱谱图，Gd@C_(82)的电子结构应表示为Gd~(3+)@C_(82)~(3-)。利用四极杆质谱仪对C_(60)分子[C_(60)H]~+和加成产物为[C_(60)C_4H_3O]~+，后者是丙烯酸甲酯分子经过α短裂后与质子化[C_(60)H]~+ 发生加成反应所得的产物，在限制性Hartree-Fock条件下，采用AM1半经验量子化学计算方法对加成产[C_(60)C_3H_3O]~+八种可能结构的产物进行计算，得出了三种可能的最稳定的环加成同分异构体。

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).