Ab initio configuration-interaction study of the ground and low-lying electronic states of NiI

For the first time, we have studied the potential-energy curves, spectroscopic terms, vibrational levels, and the spectroscopic constants of the ground and low-lying excited states of NiI by employing the complete active space self-consistent-field method with relativistic effective core potentials followed by multireference configuration-interaction calculations. We have identified six low-lying electronic states of NiI with doublet spin multiplicities, including three states of Delta symmetry and three states of Pi symmetry of the molecule within 15 000 cm(-1). The lowest (2)Delta state is identified as the ground state of NiI, and the lowest (2)Pi state is found at 2174.56 cm(-1) above it. These results fully support the previous conclusion of the observed spectra although our computational energy separation of the two states is obviously larger than that of the experimental values. The present calculations show that the low-lying excited states [13.9] (2)Pi and [14.6] (2)Delta are 3 (2)Pi and 3 (2)Delta electronic states of NiI, respectively. Our computed spectroscopic terms, vibrational levels, and spectroscopic constants for them are in good agreement with the experimental data available at present. In the present work we have not only suggested assignments for the observed states but also computed more electronic states that are yet to be observed experimentally. (c) 2005 American Institute of Physics.

Mechanical and chemical bonding properties of ground state BeH2

The crystal structure, mechanical properties and electronic structure of ground state BeH2 are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at equilibrium volume are well consistent with experimental results. Elastic constants, which well obey the mechanical stability criteria, are firstly theoretically acquired. The bulk modulus B, Shear modulus G, Young's modulus E, and Poisson's ratio upsilon are deduced from the elastic constants. The bonding nature in BeH2 is fully interpreted by combining characteristics in band structure, density of states, and charge distribution. The ionicity in the Be-H bond is mainly featured by charge transfer from Be 2s to H 1s atomic orbitals while its covalency is dominated by the hybridization of H 1s and Be 2p states. The Bader analysis of BeH2 and MgH2 are performed to describe the ionic/covalent character quantitatively and we find that about 1.61 (1.6) electrons transfer from each Be (Mg) atom to H atoms.

Tuning of the two electron states in quantum rings through the spin-orbit interaction

The effect of the Coulomb interaction on the energy spectrum and anisotropic distribution of two electron states in a quantum ring in the presence of Rashba spin-orbit interaction (RSOI) and Dresselhaus SOI (DSOI) is investigated in the presence of a perpendicular magnetic field. We find that the interplay between the RSOI and DSOI makes the single quantum ring behaves like a laterally coupled quantum dot and the interdot coupling can be tuned by changing the strengths of the SOIs. The interplay can lead to singlet-triplet state mixing and anticrossing behavior when the singlet and triplet states meet with increasing magnetic field. The two electron ground state displays a bar-bell-like spatial anisotropic distribution in a quantum ring at a specific crystallographic direction, i.e., [110] or [1 (1) over bar0], which can be switched by reversing the direction of the perpendicular electric field. The ground state exhibits a singlet-triplet state transition with increasing magnetic field and strengths of RSOI and DSOI. An anisotropic electron distribution is predicted which can be detected through the measurement of its optical properties.

Spin states and persistent currents in a quantum ring with an embedded magnetic impurity

Spin states and persistent currents are investigated theoretically in a quantum ring with an embedded magnetic ion under a uniform magnetic field including the spin-orbit interactions. The magnetic impurity acts as a spin-dependent delta-potential for electrons and results in gaps in the energy spectrum, consequently suppressing the oscillation of the persistent currents. The competition between the Zeeman splittings and the s-d exchange interaction leads to a transition of the electron ground state in the ring. The interplay between the periodic potential induced by the Rashba and Dresselhaus spin-orbit interactions and the delta-potential induced by the magnetic impurity leads to significant variation in the energy spectrum, charge density distribution, and persistent currents of electrons in the ring.

Spin states in InAs/AlSb/GaSb semiconductor quantum wells

We investigate theoretically the spin states in InAs/AlSb/GaSb broken-gap quantum wells by solving the Kane model and the Poisson equation self-consistently. The spin states in InAs/AlSb/GaSb quantum wells are quite different from those obtained by the single-band Rashba model due to the electron-hole hybridization. The Rashba spin splitting of the lowest conduction subband shows an oscillating behavior. The D'yakonov-Perel' spin-relaxation time shows several peaks with increasing the Fermi wave vector. By inserting an AlSb barrier between the InAs and GaSb layers, the hybridization can be greatly reduced. Consequently, the spin orientation, the spin splitting, and the D'yakonov-Perel' spin-relaxation time can be tuned significantly by changing the thickness of the AlSb barrier.

Electron and hole states in diluted magnetic semiconductor quantum dots

The electronic structure of a diluted magnetic semiconductor (DMS) quantum dot (QD) is studied within the framework of the effective-mass theory. We find that the energies of the electron with different spin orientation exhibit different behavior as a function of magnetic field at small magnetic fields. The energies of the hole decreases rapidly at low magnetic fields and saturate at higher magnetic field due to the sp-d exchange interaction between the carriers and the magnetic ions. The mixing effect of the hole states in the DMS QD can be tuned by changing the external magnetic field. An interesting crossing behavior of the hole ground state between the heavy-hole state and the light-hole state is found with variation of the QD radius. The strength of the interband optical transition for different circular polarization exhibts quite different behavior with increasing magnetic field and QD radius.

Exciton states of vertically stacked self-assembled InAs quantum disks in an axial magnetic field

We have studied the exciton states of vertically stacked self-assembled quantum disks within the effective mass approximation. The ground energies of a heavy-hole and a light-hole excitons as functions of the vertical disk separation are presented and discussed. The transition energy of a heavy-hole ground-state exciton is calculated and compared with the experimental data. The binding energies are discussed in terms of the probability of ground wave function. The ground energies of a heavy-hole and a light-hole excitons as functions of the applied axial magnetic field are calculated and the effect of disk size (radius of disks) on exciton energies is discussed. (c) 2006 Elsevier B.V. All rights reserved.

Electronic states in InAs quantum spheres and ellipsoids

The eight-band effective-mass Hamiltonian of the free-standing narrow-gap InAs quantum ellipsoids is developed, and the electron and hole electronic structures as well as optical properties are calculated by using the model. The energies, wave functions and transition probabilities of quantum spheres as functions of the radius of quantum sphere R is presented. It is found that the energy levels do not vary as 1/R-2, which is caused by the coupling between the conduction and valence bands, and by the constant terms correspond to the spin-orbit splitting energy. The blueshifts of hole states depend strongly on the coupling from electron states, so that the order of hole states changes as has been predicted in experiment. The exciton binding energies are calculated, the calculated excitonic gaps as functions of the ground exciton transition energy are in good agreement with the photoluminescence measured spectra in details. Finally, the hole energy levels and the linear polarization factors in InAs quantum ellipsoids as functions of the aspect ratio are presented. The state 1S(Z up arrow)((1/2)) becomes the hole ground state when e is larger than 2.4. The saturation value of the linear polarization factors of the InAs long ellipsoids of diameter 2.0 nm is 0.86, in agreement with the experimental results.

Electronic states of InAs/GaAs quantum ring

In the framework of effective mass envelope function theory, the electronic states of the InAs/GaAs quantum ring are studied. Our model can be used to calculate the electronic states of quantum wells, quantum wires, and quantum dots. In calculations, the effects due to the different effective masses of electrons in rings and out rings are included. The energy levels of the electron are calculated in the different shapes of rings. The results indicate that the inner radius of rings sensitively changes the electronic states. The energy levels of the electron are not sensitively dependent on the outer radius for large rings. If decreasing the inner and outer radii simultaneously, one may increase the energy spacing between energy levels and keep the ground state energy level unchanged. If changing one of two radii (inner or outer radius), the ground state energy level and the energy spacing will change simultaneously. These results are useful for designing and fabricating the double colors detector by intraband and interband translations. The single electron states are useful for studying the electron correlations and the effects of magnetic fields in quantum rings. Our calculated results are consistent with the recent experimental data of nanoscopic semiconductor rings. (C) 2001 American Institute of Physics.

Hole levels and exciton states in CdS nanocrystals

We have studied the hole levels and exciton states in CdS nanocrystals by using the hole effective-mass Hamiltonian for wurtzite structure. It is found that the optically passive P-x state will become the ground hole state for small CdS quantum dots of radius less than 69 Angstrom. It suggests that the "dark exciton" would be more easily observed in the CdS quantum dots than that in CdSe quantum dots. The size dependence of the resonant Stokes shift is predicted for CdS quantum dots. Including the Coulomb interaction, exciton energies as functions of the dot radius are calculated and compared with experimental data.

Exciton states and optical spectra in CdSe nanocrystallite quantum dots

By using the hole effective-mass Hamiltonian for semiconductors with the wurtzite structure, we have studied the exciton states and optical spectra in CdSe nanocrystallite quantum dots. The intrinsic asymmetry of the hexagonal lattice structure and the effect of spin-orbital coupling (SOC) on the hole states are investigated. It is found that the strong SOC limit is a good approximation for hole states. The selection rules and oscillator strengths for optical transitions between the conduction- and valence-band states are obtained. The Coulomb interaction of exciton states is also taken into account. In order to identify the exciton states, we use the approximation of eliminating the coupling of Gamma(6)(X, Y) with Gamma(1)(Z) states. The results are found to account for most of the important features of the experimental photoluminescence excitation spectra of Norris ct nl. However, if the interaction between Gamma(6)(X, Y) and Gamma(1)(Z) states is ignored, the optically passive P-x state cannot become the ground hole state for small CdSe quantum dots of radius less than 30 Angstrom. It is suggested that the intrinsic asymmetry of the hexagonal lattice structure and the coupling of Gamma(6)(X,Y) with Gamma(1)(Z) states are important for understanding the "dark exciton" effect.

Exciton states in isolated quantum wires

The exciton states in isolated and semi-isolated quantum wires are studied. It is found that the image charges have a large effect on the effective Coulomb potential in wires. For the isolated wire the effective potential approaches the Coulomb potential in vacuum at large z distance. For the semi-isolated wire the effective potential is intermediate between the Coulomb potential in vacuum and the screened Coulomb potential at large distance. The exciton binding energy in the isolated wire is about ten times larger than that in the quantum well, and that in the semi-isolated wire is also intermediate between those in the isolated wire and in the quantum well. When the lateral width increases the binding energy decreases further, and approaches that in the quantum well. The real valence-band structure is taken into account, the exciton wave functions of the ground state in the zero-order approximation are given, and the reduced mass is calculated. The effect of the coupling between the ground and excited states are considered by the degenerate perturbation method, and it is found the coupling effect is small compared to the binding energy.

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.

Photoionization of 1s electron and corresponding shake-up process in ground and excited lithium atoms

The cross sections of the 18 electron photoionization and corresponding shake-up processes for Li atoms in the ground state 1s(2)2s and excited states 1s(2)2p, 1s(2)3p, 1s(2)3p and 1s(2)3d are calculated using the multi-configuration Dirac-Fock method. The latest experimental photoelectron spectrum at hv = 100 eV [Cubaynes D et al. Phys. Rev. Lett. 99 (2007) 213004] has been reproduced by the present theoretical investigation excellently. The relative intensity of the shake-up satellites shows that the effects of correlation and relaxation become more important for the higher excited states of the lithium atom, which are explained very well by the spatial overlap of the initial and final state wavefunctions. In addition, strong dependence of the cross section on the atomic orbitals of the valence electrons are found, especially near the threshold.

gamma-vibrational states in superheavy nuclei

Recent experimental advances have made it possible to study excited structure in superheavy nuclei. The observed states have often been interpreted as quasiparticle excitations. We show that in superheavy nuclei collective vibrations systematically appear as low-energy excitation modes. By using the microscopic Triaxial Projected Shell Model, we make a detailed prediction on gamma-vibrational states and their E2 transition probabilities to the ground state band in fermium and nobelium isotopes where active structure research is going on, and in (270)Ds, the heaviest isotope where decay data have been obtained for the ground-state and for an isomeric state.