Numerical calculation of the fidelity for the Kondo and the Friedel-Anderson impurities

The fidelities of the Kondo and the Friedel-Anderson (FA) impurities are calculated numerically. The ground states of both systems are calculated with the FAIR (Friedel artificially inserted resonance) theory. The ground state in the interacting systems is compared with a nullstate in which the interaction is zero. The different multi-electron states are expressed in terms of Wilson states. The use of N Wilson states simulates the use of a large effective number N _eff of states. A plot of ln(F) versus N ∝ ln(N _eff ) reveals whether one has an Anderson orthogonality catastrophe at zero energy. The results are at first glance surprising. The ln(F) – ln(N _eff ) plot for the Kondo impurity diverges for large N _eff . On the other hand, the corresponding plot for the symmetric FA impurity saturates for large N _eff when the level spacing at the Fermi level is of the order of the singlet-triplet excitation energy. The behavior of the fidelity allows one to determine the phase shift of the electron states in this regime.     

State-filling and magneto-photoluminescence of excited states in InGaAs/GaAs self-assembled quantum dots

We present the first radiative lifetime measurements and magneto-photoluminescence results of excited states in InGaAs/GaAs semiconductor self-assembled quantum dots. By increasing the photo-excitation intensity, excited state interband transitions up ton= 5 can be observed in the emission spectrum. The dynamics of the interband transitions and the inter-sublevel relaxation in these zero-dimensional energy levels lead to state-filling of the lower-energy states, allowing the quasi-Fermi level to be raised by more than 200 meV due to the combined large inter-sublevel spacing and the low density of states. The decay time of each energy level obtained under various excitation conditions is used to evaluate the inter-sublevel thermalization time. Finally, the emission spectrum of the dots filled with an average of about eight excitons is measured in magnetic fields up to 13 Tesla. The dependences of the spectrum as a function of carrier density and magnetic field are compared to calculations and interpreted in terms of coherent many-exciton states and their destruction by the magnetic field.     

Superconducting virtual bound state alloys

Static and dynamic properties of superconducting alloys containing resonant impurity scattering centers are considered. The formation of bound states within the energy gap is described and connected with locald-level correlations induced by superconductivity. The effect of the bound states on the exactly solubled-spin dynamics is investigated by evaluating the impurity atom's magnetic excitation spectrum. Finite impurity concentrations are treated within a self-consistent approximation scheme. For increasing impurity content the bound states merge to impurity bands which tend to suppress superconductivity. The relevance of the simple extra orbital model is discussed in connection with the interpretation of pressure-induced variations on the properties of superconductors alloyed with ambivalent rare earth ions.     

Lifshitz-like argument for low-lying states in a strong magnetic field

Localization of an electron moving in two dimensions, submitted to a strong magnetic field and scattered by randomly distributed zero-range impurities is investigated. Considering the explicit expression for the density of states obtained by Brézin, Gross and Itzykson, the Lifshitz argument is adapted in order to analyze the unusual power-law behavior of the low energy spectrum. When the impurity density is smaller than the Landau degeneracy, typical configurations of disorder responsible for low energy states are identified as cluster of impurities of well defined form. This allows for an interpretation of low-lying states, localized around these clusters, whose size diverges logarithmically as the energy goes to zero. Received 5 January 2000     

Electronic properties of a Penrose tiling lattice in a magnetic field

The one-electron energy spectrum of a two-dimensional Penrose tiling lattice in a uniform magnetic field is calculated as a function of magnetic fields with a tight-binding Hamiltonian. The calculated results show the following remarkable features characteristic of the Penrose lattice. (1) The density of states in a magnetic field has a central peak with zero width at the zero energy. It is shown that the zero-energy states correspond to the ring states in which the wavefunction has a non-vanishing amplitudes only at the sites on a ring-like region around the origin. (2) The energy levels coalesce into Landau type levels and the boundary states due to the finite size effects based on a fixed boundary condition appear in the gap region between Landau levels. (3) The magnetic field dependence of the energy spectrum has a repeated pattern of self-similarity with the golden mean ratio of two successive periods.     

Laser effects on the donor states in V-shaped and inverse V-shaped quantum wells

Laser effects on the electronic states in GaAs/ Ga_1−xAl_xAs V-shaped and inverse V-shaped quantum wells under a static electric field are studied using the transfer matrix method. The dependence of the donor binding energy on the laser field strength and the density of states associated with the impurity is also calculated. It is demonstrated that in inverse V-shaped quantum wells under electric fields, with an asymmetric distribution of the electron density, the position of the binding energy maximum versus the impurity location in the structure can be adjusted by the intensity of the laser field. This effect could be used to tune the electronic levels in quantum wells operating under electric and laser fields without modifying the physical size of the structures.     

石墨烯量子点的磁性及激发态性质

利用密度泛函理论在B3LYP/6-31G(d)基组水平上研究了具有zigzag边界的石墨烯量子点,结果表明不同大小的石墨烯量子点的基态都是具有磁性的自旋三重态.其磁性一方面来源于zigzag边界上占有凸出位置的碳原子,另一方面来源于带有孤对电子的碳原子.从整体上看,除6b结构外,其他结构的能隙随着苯环数量的增加逐渐减小,而附加电荷却使体系能隙明显减小.用含时密度泛函理论(TD-DFT)对能隙为3.83 eV的由六个苯环排列成的三角形结构进行了激发态的计算,发现第十七激发态强度最大,能量为3.93 eV,对 关键词： 石墨烯量子点 磁性 能隙 激发态     

外电场作用下乙酸乙烯酯的分子结构和激发态

采用密度泛函B3LYP方法在6-31G(d)基组水平上,计算了乙酸乙烯酯分子在不同外电场(0.000 a.u.~0.030 a.u.)作用下的基态几何结构、电偶极距、电荷分布及分子总能量,然后利用杂化CIS-DFT方法在相同基组下研究了外电场对乙酸乙烯酯分子前8个激发态的激发能、波长和振子强度的影响.结果表明,分子的几何结构、电荷分布与外电场的大小呈现强烈的依赖关系.随着外电场的不断增加,分子的总能量逐渐减小,偶极距逐渐增大,激发能随电场的增加总体上呈减小的趋势,表明在外电场作用下,乙酸乙烯酯分子易于激发,激发态波长随电场的增加总体上呈增大的趋势,且电子跃迁光谱都集中在紫外区.     

Intensities of the line and photoionization spectra of shallow nonhydrogenlike impurities in semiconductors

Numerical nonvariational methods are proposed for the calculation of energies and wave functions of bound states, ground state wave functions with the account of central cell corrections, and the orthonormalized wave functions of the continuous spectrum of nonhydrogenlike shallow impurities in semiconductors. A number of different spectral characteristics is calculated for donor impurities in Ge and Si and for acceptor impurities in Ge and GaAs. The theory of photofield ionization i.e. tunnel ionization of an optically excited impurity atom is presented for shallow donors with the account of the effective mass anisotropy. The possibility of the observation of the line spectrum (due to transitions to shallow Coulomb excited levels) of a deep impurity in the presence of a high magnetic field is shown.     

二氢化钚分子激发态结构的外场效应

采用密度泛函(DFT)方法B3LYP/Gen，在Pu为SDD基组、H为6-311++G^**基组水平上优化得到了分子轴方向不同电偶极场(-0.005—0.005a.u.)作用下，二氢化钚的基态电子状态、几何结构、电偶极矩和分子总能量.在优化构型下用同样的基组采用含时密度泛函(TDDFT)方法(TD-B3LYP)研究了同样外电场条件下对二氢化钚的激发能和振子强度的影响.计算结果表明，分子几何构型与电场大小和方向呈现较强的依赖，电场强度增加基态偶极矩随电场强度线性增加，H-Pu-H的角度线性减小，分子总能量线性减小；激发能随电场强度增加而减小，且对电场方向的依赖呈现近似对称性，满足Grozema关系.电场对振子强度的影响比较复杂，但仍满足跃迁选择定则. 关键词： 二氢化钚 激发态 电偶极场 TD-DFT     

Harmonic Interaction Model and Its Applications in Bose–Einstein Condensation

We exactly solve the model of N harmonic interacting Bosons in a harmonic trap in any dimension. The exact ground state wavefunction, free energy, spectrum, and low excitation states are calculated. The finite particle number effect is addressed when the exact solution is compared with a mean field solution. Then we compare the harmonic interaction system with a pseudo-potential interaction system. In spite of the seemingly quite different nature of interaction, several similarities are found between the two systems.     

Interplay between edge states and simple bulk defects in graphene nanoribbons

We study the interplay between the edge states and a single impurity in a zigzag graphene nanoribbon. We use tight-binding exact diagonalization techniques, as well as density functional theory calculations to obtain the eigenvalue spectrum, the eigenfunctions, as well as the dependence of the local density of states (LDOS) on energy and position. We study the strictly zero-energy eigenfunctions using symmetry considerations, as well as tight-binding techniques. Moreover, we note that roughly half of the unperturbed eigenstates in the spectrum of the finite-size ribbon hybridize with the impurity state, and the corresponding eigenvalues are shifted with respect to their unperturbed values. The maximum shift and hybridization occur for a state whose energy is inverse proportional to the impurity potential, and give rise to an impurity peak in the DOS spectrum. We find that the interference between the impurity and the edge gives rise to peculiar modifications of the LDOS of the nanoribbon, in particular to oscillations of the edge LDOS. These effects depend on the size of the system, and decay with the distance between the edge and the impurity.     

On the thermodynamics of a degenerate two-dimensional electron gas in a strong magnetic field: density of states

Systematic expansions, in powers ofB ^–1, for the free energy and the density of states, are derived for a two-dimensional degenerate electron gas in the presence of a strong magnetic field and an arbitrary potential. They are then applied to a system involving random impurities. Landau levels are shown to be broadened, with level widths related to the impurity concentration and potential. We show that level broadenings, induced by long range electron-impurity ineractions, do not depend on the magnetic field in the strong field limit, confirming the existing theories. But broadened Landau levels can have a large variety of shapes as one changes the impurity potential, distribution and concentration. Our theory, with a Gaussian potential, leads to a good agreement with the recent experiment on the de Haas-van Alphen effect in Br₂-graphite intercalation compounds     

Marginal Fermi liquid resonance induced by a quantum magnetic impurity in d-wave superconductors

We consider a model of an Anderson impurity embedded in a d(x(2)-y(2))--wave superconducting state to describe the low-energy excitations of cuprate superconductors doped with a small amount of magnetic impurities. Because of the Dirac-like energy dispersion, a sharp localized resonance above the Fermi energy, showing a marginal Fermi liquid behavior ( omega ln omega as omega-->0), is predicted for the impurity states. The same logarithmic dependence of self-energy and a linear frequency dependence of the relaxation rate are also derived for the conduction electrons, characterizing a new universality class for the strong coupling fixed point. At the resonant energies, the spatial distribution of the electron density of states around the magnetic impurity is also calculated.     

Theoretical study of magnetic ordering and electronic properties of AgxAl1−x N compounds

Ferromagnetic ordering of silver impurities in the AlN semiconductor is predicted by plane-wave ultrasoft pseudopotential and spin-polarized calculations based on density functional theory (DFT). It was found that an Ag impurity atom led to a ferromagnetic ground state in Ag_0.0625Al_0.9375N, with a net magnetic moment of 1.95 μ_B per supercell. The nitrogen neighbors at the basal plane in the AgN₄ tetrahedron are found to be the main contributors to the magnetization. This magnetic behavior is different from the ones previously reported on transition metal (TM) based dilute magnetic semiconductor (DMS), where the magnetic moment of the TM atom impurity is higher than those of the anions bonded to it. The calculated electronic structure band reveals that the Ag-doped AlN is p-type ferromagnetic semiconductor with a spin-polarized impurity band in the AlN band gap. In addition, the calculated density of states reveals that the ferromagnetic ground state originates from the strong hybridization between 4d-Ag and 2p-N states. This study shows that 4d transition metals such as silver may also be considered as candidates for ferromagnetic dopants in semiconductors.     

The exchange interaction effect in the scanning tunneling spectroscopy of a two-orbital Anderson impurity on metallic surface

We investigate the scanning tunneling spectroscopy (STS) of a two-orbital Anderson impurity adsorbed on a metallic surface by using the numerical renormalization group (NRG) method. The density of state of magnetic impurity and the local conduction electron are calculated. We obtain the Fano resonance line shape in the STM conductance at zero temperature. For the impurity atom with antiferromagnetic inter-orbital exchange interaction and a spin singlet ground state, we show that a dip in the STM spectra around zero bias voltage regime and side peaks of spin excitation can be observed. The spin excitation energy is proportional to the exchange interaction strength. As the exchange interaction is ferromagnetic, the underscreened Kondo effect dominates the low energy properties of this system, and it gives rise to drastically different STM spectra as compared with the spin singlet case.     

Renormalized quasiparticles in antiferromagnetic states of the Hubbard model

We analyze the properties of the quasiparticle excitations of metallic antiferromagnetic states in a strongly correlated electron system. The study is based on dynamical mean field theory (DMFT) for the infinite dimensional Hubbard model with antiferromagnetic symmetry breaking. Self-consistent solutions of the DMFT equations are calculated using the numerical renormalization group (NRG). The low energy behavior in these results is then analyzed in terms of renormalized quasiparticles. The parameters for these quasiparticles are calculated directly from the NRG derived self-energy, and also from the low energy fixed point of the effective impurity model. From these the quasiparticle weight and the effective mass are deduced. We show that the main low energy features of the k-resolved spectral density can be understood in terms of the quasiparticle picture. We also find that Luttinger's theorem is satisfied for the total electron number in the doped antiferromagnetic state.     

Screening of Local Magnetic Moment by Electrons of Disordered Graphene

Based on the Anderson impurity model and self-consistent approach, we investigate the condition for the screening of a local magnetic moment by electrons in graphene and the influence of the moment on electronic properties of the system. The results of numerical calculations carried out on a finite sheet of graphene show that when the Fermi energy is above the single occupancy energy and below the double occupancy energy of the local impurity, a magnetic state is possible. A phase diagram in a parameter space spanned by the Coulomb energy U and the Fermi energy is obtained to distinguish the parameter regions for the magnetic and nonmagnetic states of the impurity. We find that the combined effect of the impurity and finite size effect results in a large charge density near the edges of the finite graphene sheet. The density of states exhibits a peak at the Dirac point which is caused by the appearance of the edge states localized at the zigzag edges of the sheet.     

外场作用下蒽分子的激发特性研究

蒽(anthracene)具有良好的热稳定性以及较高的荧光量子产率的优点, 是最早用于研究有机发光器件(organic light-emitting device, OLED)的材料之一. 在本文中, 主要利用量子化学方法研究了不同外电场对蒽分子激发特性的影响规律. 首先采用密度泛函理论(density functional theory, DFT)在6-311G(d, p)基组水平上对蒽分子基态结构进行优化, 基于稳定基态结构, 利用含时密度泛函(time-dependent density functional theory, TDDFT)以及同一基组水平, 计算出蒽分子的前十个激发态的激发能、跃迁偶极矩、振子强度和紫外吸收光谱等数据. 然后以密度泛函B3P86方法优化出的不同外电场下蒽分子基态结构为基础, 使用TDDFT方法研究了不同外电场对蒽分子前线轨道能级和激发特性的影响规律. 结果显示, 无场时蒽分子在紫外区域234.50 nm处有一个较强的吸收峰, 对应基态电子跃迁至第5激发态吸收光子波长; 在外电场作用下, 蒽分子电子由基态跃迁到激发态的各项光谱参数均有显著变化, 加场后蒽分子的吸收光谱发生了红移, 由紫外波段移向了紫外–可见光波段, 与实验值相符合. 分子前线轨道的计算结果也表明蒽分子的最高占据轨道(highest occupied molecular orbital, HOMO)和最低未占据轨道(lowest unoccupied molecular orbital, LUMO)能量差值在不同电场下存在差异. 关键词： 蒽 外电场 激发特性