Accurate calculations of the helium atom in magnetic fields

The 1 1 0 +,1 1 (-1) + and 1 1 (-2) + states of the helium atom in the magnetic field regime between 0 and 100 a.u.are studied using a full configuration-interaction (CI) approach.The total energies,derivatives of the total energy with respect to the magnetic field and ionisation energies are calculated with Hylleraas-like functions in spherical coordinates in low to intermediate fields and Hylleraas-Gaussian functions in cylindrical coordinates in intermediate to high fields,respectively.In intermediate fields,the total energies and ionisation energies are determined in terms of Hermite interpolation,based on the results obtained with the two above-mentioned basis functions.Calculations show that the current method can produce lower total energies and larger ionisation energies,and make the two ionisation energy curves obtained with the two above-mentioned basis functions join smoothly in intermediate fields.Comparisons are also made with previous works.     

Donor-bound electron states in a two-dimensional quantum ring under uniform magnetic field

The electron states in a two-dimensional GaAs/AlGaAs quantum ring are theoretically studied in effective mass approximation. On-centre donor impurity and uniform magnetic field perpendicular to the ring plane are taken into account. The energy spectrum with different angular momentum changes dramatically with the geometry of the ring. The donor impurity reduces the energies with an almost fixed value; however, the magnetic field alters energies in a more complex way. For example, energy levels under magnetic field will cross each other when increasing the inner radius and outer radius of the ring, leading to the fact that the arrangement of energy levels is distinct in certain geometry of the ring. Moreover, energy levels with negative angular momentum exhibit the non-monotonous dependence on the increasing magnetic field.     

Impurity-related electronic properties in quantum dots under electric and magnetic fields

This paper presents a systematic study of the ground-state binding energies of a hydrogenic impurity in quantum dots subjected to external electric and magnetic fields.The quantum dot is modeled by superposing a lateral parabolic potential,a Gaussian potential and the energies are calculated via the finite-difference method within the effectivemass approximation.The variation of the binding energy with the lateral confinement,external field,position of the impurity,and quantum-size is studied in detail.All these factors lead to complicated binding energies of the donor,and the following results are found:(1) the binding energies of the donor increase with the increasing magnetic strength and lateral confinement,and reduce with the increasing electric strength and the dot size;(2) there is a maximum value of the binding energies as the impurity placed in different positions along the z direction;(3) the electric field destroys the symmetric behaviour of the donor binding energies as the position of the impurity.     

Sodium atom in strong magnetic fields：a pseudospectral approach

Energies and wavefunctions of low-lying states and Rydberg states for the sodium atom in uniform magnetic fields varying from 0 to 10^5T are calculated using a pseudospectral approach with a model potential in spherical coordinates. The energies are comparable with experimental results as well as those obtained by other calculations. The spectra of oscillator strength are worked out. The evolution of them with the magnetic field is shown.     

Structural,electronic,and magnetic properties of vanadium atom-adsorbed MoSe_2 monolayer

Using the first-principles calculations, we study the structural, electronic, and magnetic properties of vanadium adsorbed MoSe_2 monolayer, and the magnetic couplings between the V adatoms at different adsorption concentrations. The calculations show that the V atom is chemically adsorbed on the MoSe_2 monolayer and prefers the location on the top of an Mo atom surrounded by three nearest-neighbor Se atoms. The interatomic electron transfer from the V to the nearestneighbor Se results in the polarized covalent bond with weak covalency, associated with the hybridizations of V with Se and Mo. The V adatom induces local impurity states in the middle of the band gap of pristine MoSe_2, and the peak of density of states right below the Fermi energy is associated with the V- dz~2 orbital. A single V adatom induces a magnetic moment of 5 μBthat mainly distributes on the V-3d and Mo-4d orbitals. The V adatom is in high-spin state, and its local magnetic moment is associated with the mid-gap impurity states that are mainly from the V-3d orbitals. In addition,the crystal field squashes a part of the V-4s electrons into the V-3d orbitals, which enhances the local magnetic moment.The magnetic ground states at different adsorption concentrations are calculated by generalized gradient approximations(GGA) and GGA+U with enhanced electron localization. In addition, the exchange integrals between the nearest-neighbor V adatoms at different adsorption concentrations are calculated by fitting the first-principle total energies of ferromagnetic(FM) and antiferromagnetic(AFM) states to the Heisenberg model. The calculations with GGA show that there is a transition from ferromagnetic to antiferromagnetic ground state with increasing the distance between the V adatoms. We propose an exchange mechanism based on the on-site exchange on Mo and the hybridization between Mo and V, to explain the strong ferromagnetic coupling at a short distance between the V adatoms. However, the ferromagnetic exchange mechanism is sensitive to both the increased inter-adatom distance at low concentration and the enhanced electron localization by GGA+U, which leads to antiferromagnetic ground state, where the antiferromagnetic superexchange is dominant.     

Microscopic calculation of the magnetic field of neutron stars

Based on the Dirac equation describing an electron moving in a uniform and cylindrically symmetric magnetic field which may be the result of the self-consistent mean field of the electrons themselves in a neutron star, we have obtained the eigen solutions and the orbital magnetic moments of electrons in which each eigen orbital can be calculated. From the eigen energy spectrum we find that the lowest energy level is the highly degenerate orbitals with the quantum numbers pz = 0, n = 0, and m ≥0. At the ground state, the electrons fill the lowest eigen states to form many Landau magnetic cells and each cell is a circular disk with the radius λfree and the thickness λe, where λfree is the electron mean free path determined by Coulomb cross section and electron density and λe is the electron Compton wavelength. The magnetic moment of each cell and the number of cells in the neutron star are calculated, from which the total magnetic moment and magnetic field of the neutron star can be calculated. The results are compared with the observational data and the agreement is reasonable.     

Prompt neutron multiplicity distribution for ~（235）U（n,f） at incident energies up to 20 MeV

For the n+²³⁵U fission reaction, the total excitation energy partition of the fission fragments, the average neutron kinetic energy <ε>(A) and the total average energies E_γ(A) removed by γ rays as a function of fission fragment mass are given at incident energies up to 20 MeV. The prompt neutron multiplicity as a function of the fragment mass, ν(A), for neutron-induced fission of ²³⁵U at different incident neutron energies is calculated. The calculated results are checked with the total average prompt neutron multiplicities ν and compared with the experimental and evaluated data. Some prompt neutron and γ emission mechanisms are discussed.     

Electron acceleration in the inverse free electron laser with a helical wiggler by axial magnetic field and ion-channel guiding

Electron acceleration in the inverse free electron laser (IFEL) with a helical wiggler in the presence of ion-channel guiding and axial magnetic field is investigated in this article. The effects of tapering wiggler amplitude and axial magnetic field are calculated for the electron acceleration. In free electron lasers, electron beams lose energy through radiation while in IFEL electron beams gain energy from the laser. The equation of electron motion and the equation of energy exchange between a single electron and electromagnetic waves are derived and then solved numerically using the fourth order Runge-Kutta method. The tapering effects of a wiggler magnetic field on electron acceleration are investigated and the results show that the electron acceleration increases in the case of a tapered wiggler magnetic field with a proper taper constant.     

Electronic and Shallow Impurity States in Semiconductor Heterostructures Under an Applied Electric Field

With the use of variational method to solve the effective mass equation, we have studied the electronic and shallow impurity states in semiconductor heterostructures under an applied electric field. The electron energy levels are calculated exactly and the impurity binding energies are calculated with the variational approach. It is found that the behaviors of electronic and shallow impurity states in heterostructures under an applied electric field are analogous to that of quantum wells. Our results show that with the increasing strength of electric field, the electron confinement energies increase, and the impurity binding energy increases also when the impurity is on the surface, while the impurity binding energy increases at first, to a peak value, then decreases to a value which is related to the impurity position when the impurity is away from the surface. In the absence of electric field, the result tends to the Levine‘s ground state energy (-1/4 effective Rydberg) when the impurity is on the surface, and the ground impurity binding energy tends to that in the bulk when the impurity is far away from the surface. The dependence of the impurity binding energy on the impurity position for different electric field is also discussed.     

Role of Interactions in Electronic Structure of a Two-Electron Quantum Dot Molecule

We have studied a two-electron quantum dot molecule in a magnetic field. The electron interaction is treated accurately by the direct diagonalization of the Hamiltonian matrix. We calculate two lowest energy levels of the two-electron quantum dot molecule in a magnetic field. Our results show that the electron interactions are significant, as they can change the total spin of the two-electron ground state of the system by adjusting the magnetic field between S = 0 and S = 1. The energy difference AE between the lowest S = 0 and S = 1 states is shown as a function of the axial magnetic field. We found that the energy difference between the lowest S = 0 and S = 1 states in the strong-B S = 0 state varies linearly. Our results provide a possible realization for a qubit to be fabricated by current growth techniques.     

甲烷分子电子碰撞电离和解离的实验研究

本文利用反应显微成像技术(reaction microscope)研究了54 eV电子入射甲烷分子导致的电离解离过程,详细分析了电离解离产生的CH⁺₂,CH⁺,C⁺离子碎片的动能分布情况.实验结果表明,该入射能量下产生CH⁺₂,CH⁺,C⁺离子碎片主要贡献来自2a₁内价轨道电子的直接电离过程产生的离子态(2a< 关键词： 反应显微成像谱仪 电离解离 能量沉积 动能分布     

Beryllium Atom from Weak to Strong Magnetic Fields

The energy levels involving the ¹0⁺,?^1/3(?1)⁺, and ³(?1)^? states of the beryllium atom in magnetic fields of 0–10 a.u. (1 a.u. corresponding to 4.7011?×?10⁵ T) are investigated. To deal with the four-electron atomic system in magnetic fields, two related methods based on the anisotropic Gaussian basis set are applied. In the field region of 0 ≤?β <?0.5 a.u., owing to the relatively weak correlation between an inner core electron and an outer valence electron, we apply the freezing full-core method. In the field region of 0.5 ≤ β ≤ 10 a.u., we carry out the full-core-plus-correlation calculation, which has a better consideration about the additional correlations. Compared to the full configuration-interaction method, significant improvement on precision of energies of spin-singlet states is achieved. For spin-triplet states, energies of similar precision are attained using a smaller basis set. The corresponding one-electron ionization energies are presented and analyzed.     

外加磁场下抛物型量子线中的带电激子

在一维等效模型下采用有效差分法对抛物型量子阱线中带电激子的束缚能进行了计算,分析了约束势以及磁场对带电激子束缚能的影响,并对带正电激子(X⁺)和带负电激子(X^-)的情况进行了比较.结果表明:电子和空穴的振子强度对带电激子的稳定性有重要影响,X⁺的束缚能不总是比X^-的大,随着空穴振子强度的增加束缚能的函数曲线将会出现交叉,这同实验得到的结果符合;磁场的存在会增加粒子间的束缚,并且磁场对束缚能的影响同振子强度大小有关. 关键词： 带电激子 量子线 束缚能 磁场     

Nonadiabatic couplings and charge transfer study in H + CS+ collision using time-dependent quantum dynamics

Experiments have reported the high stability of HCS⁺ ion and inhibit to decompose over the range of collision energies. In this study, the various energy transfer channels of atomic H collision with CS⁺ molecular ion has been performed by ab initio computations at the multireference configuration interaction/aug-cc-pVQZ level of theory. The ground and several low-lying excited electronic state potential energy surfaces in three different molecular orientations, namely, two collinear configurations with, (1) H approaching the S atom (γ = 0°), (2) H approaching the C atom (γ = 180°) and one perpendicular configuration, (3) H approaching the centre of mass of CS (γ = 90°) with the diatom fixed at the equilibrium bond length, have been obtained. Nonadiabatic effects with Landau–Zener coupling leading to avoided crossings are observed between the ground- and the first-excited states in γ = 90° orientation, and also between the first- and second-excited states in γ = 180° orientation. Quantum dynamics have been performed to study the charge transfer using time-dependent wave packet method on the diabatic potential energy surfaces. The probability of charge transfer is found to be highest with 42% in γ = 180°. The high charge transfer probability result in the formation of H⁺ + CS channel which ascertains the high stability of HCS⁺ ion.     

用MRCI方法研究CS+同位素离子X2Σ+和A2Π态的光谱常数与分子常数

利用内收缩多参考组态相互作用方法和价态范围内的最大相关一致基aug-cc-pV6Z, 在0.05—0.60 nm的核间距范围内计算了CS⁺离子X²Σ+和A²Π态的势能曲线. 利用CS⁺离子的势能曲线并在同位素质量修正的基础上, 拟合出了X²Σ+和A²Π态的同位素离子^{1 关键词： 同位素识别 势能曲线 光谱常数 分子常数}     

分子部分电子态的高阶振动能级和离解能的精确研究

鉴于K₂分子电子态的振动能谱和分子离解能D_e在实际研究和应用中的重要性，应用Sun,Ren等人提出的基于微扰理论的代数方法(AM)和基于AM的代数能量方法(AEM)研究了K₂分子的X¹Σ⁺_g,a³Σ⁺_u,0^-_g,B¹Π_{u< 关键词： 2}分子')" href="#">K₂分子 代数方法 高阶振动能级 离解能     

Electron states in quantum-dot and antidot arrays placed in a strong magnetic field

Quantum electronic states in a dot (antidot) array in the presence of a dc magnetic field are studied. A new method of numerical calculation of the electron spectrum and wave functions in a two-dimensional periodic potential and perpendicular magnetic field is proposed. The magnetic-subband energies, density of electron states, and electron density |ψ(x,y)|², as well as the amplitude of the potential, and lattice period and degree of anisotropy for different magnetic fields have been found. The calculations were performed for quantum dots in the In_0.2Ga_0.8As-GaAs and GaAs-Al_0.3Ga_0,7As systems. The rearrangement of the spectrum with variation of magnetic field and with transition from the tight-binding to weak-binding approximation is studied (ω _c is the cyclotron frequency, and V ₀ is the periodic-potential amplitude). The calculations show that the two-dimensional lattices epitaxially grown presently on semiconductor surfaces permit observation of quantum effects associated with rearrangement of the spectrum (electron transport and optical absorption) in magnetic fields H⩽1 MG. Fiz. Tverd. Tela (St. Petersburg) 40, 1134–1139 (June 1998)     

FA(Ga+,In+,Tl+) tunable laser activity and interaction of halogen atoms (F,Cl,Br,I,At) at the (001) surface of KCl crystal: ab initio calculations

An attempt has been made to examine F_A(Ga⁺,In⁺,Tl⁺) tunable laser activity and adsorptivity of halogen atoms (F,Cl,Br,I,At) at the (0 0 1) surface of KCl crystal using an embedded cluster model, CIS and density functional theory calculations with effective core potentials. The ion clusters were embedded in a simulated Coulomb field that closely approximates the Madelung field at the host surface. The nearest neighbor ions to the defect site were then allowed to relax to equilibrium. Based on the calculated strength of electron–phonon coupling and Stokes-shifted optical transition bands, The F_A(Tl⁺) center was found to be the most laser active in agreement with the experimental observation that the optical emissions of F_A(In⁺) and F_A(Ga⁺) centers were strongly quenched. The disappearance of the anisotropy and np splitting observed in the absorption of F_A(Ga⁺,In⁺,Tl⁺) centers were monotonically increasing functions of the size of the impurity cation. The F_A(Ga⁺,In⁺,Tl⁺) defect formation energies followed the order F_A(Ga⁺)>F_A(In⁺)>F_A(Tl⁺). The Glasner–Tompkins empirical relationship between the principal optical absorption of F centers in solids and the fundamental absorption of the host crystal was generalized to include the positive ion species. As far as the adsorptivity of the halogen atoms is concerned, the F and F_A(In⁺,Tl⁺) centers were found to change the nature of adsorption from physical adsorption to chemical adsorption. The adsorption energies were monotonically increasing functions of the electronegativity of the halogen and the amount of charge transferred from the defect-free surface. The calculated adsorption energies were explainable in terms of the electron affinity, the effective nuclear charge and the electrostatic potentials at the surface. The spin pairing mechanism played the dominant role in the course of adsorbate–substrate interactions and the KCl defect-free surface can be made semiconducting by F or F_A(In⁺,Tl⁺) surface imperfections.     

Single and double electron capture processes in slow Ne q+-He (q=10, 6) collisions

The cross sections for single and double electron capture to the states Ne⁹⁺ n) with n=3–6 and Ne⁸⁺(3l,n′l′), Ne⁸⁺(4l,n′l′) with n′⩾4 and also the cross sections for single electron capture to the states Ne⁵⁺(3) in collisions of Ne¹⁰⁺ and Ne⁶⁺ with He atoms are calculated for collision energies in the interval from 10 to 150 keV. The calculation is carried out in the multichannel Landau-Zener, Nikintin, and Landau-Zener-Chaplik models with allowance for the radial coupling of the channels at crossing points of the energies of the quasidiabatic twoelectron states of the quasimolecule. The energies of the two-electron states are calculated in the effective potential method to first order in perturbation theory in the residual electron-electron interaction. The energies of the adiabatic states in the neighborhoods of the crossings of quasidiabatic terms are determined by the configuration interaction method. It is found that in Ne¹⁰⁺-He collisions the electron is captured mainly to the n=5 state of the Ne⁹⁺ ion. The cross section for double electron capture to the 3lnl′ state (n⩾4) of the Ne⁸⁺ ion is an order of magnitude smaller than the cross section for single electron capture. The contribution to the total cross section for double electron charge transfer from the 4l4l′ 4l5l′, and 4l6l′ states is approximately 25%. The dependence of the cross sections for double electron charge transfer on the values of l and l′ is investigated. Zh. Tekh. Fiz. 69, 15–28 (January 1999)