Ab initio calculations for the neutral and charged O vacancy in sapphire

The energetics, lattice relaxation, and the defect-induced states of st single O vacancy in alpha-Al2O3 are studied by means of supercell total-energy calculations using a first-principles method based on density-functional theory. The supercell model with 120 atoms in a hexagonal lattice is sufficiently large to give realistic results for an isolated single vacancy (square). Self-consistent calculations are performed for each assumed configuration of lattice relaxation involving the nearest-neighbor Al atoms and the next-nearest-neighbor O atoms of the vacancy site. Total-energy data thus accumulated are used to construct an energy hypersurface. A theoretical zero-temperature vacancy formation energy of 5.83 eV is obtained. Our results show a large relaxation of Al (O) atoms away from the vacancy site by about 16% (8%) of the original Al-square (O-square) distances. The relaxation of the neighboring Al atoms has a much weaker energy dependence than the O atoms. The O vacancy introduces a deep and doubly occupied defect level, or an F center in the gap, and three unoccupied defect levels near the conduction band edge, the positions of the latter are sensitive to the degree of relaxation. The defect state wave functions are found to be not so localized, but extend up to the boundary of the supercell. Defect-induced levels are also found in the valence-band region below the O 2s and the O 2p bands. Also investigated is the case of a singly occupied defect level (an F+ center). This is done by reducing both the total number of electrons in the supercell and the background positive charge by one electron in the self-consistent electronic structure calculations. The optical transitions between the occupied and excited states of the: F and F+ centers are also investigated and found to be anisotropic in agreement with optical data.

Electronic structure of quantum spheres and quantum wires

The electronic structures of quantum spheres and quantum wires are studied in the framework of the effective-mass theory. The spin-orbital coupling (SOC) effect is taken into account. On the basis of the zero SOC limit and strong SOC limit the hole quantum energy levels as functions of SOC parameter lambda are obtained. There is a fan region in which the ground and low-lying excited states approach those in the strong SOC limit as lambda increases. Besides, some theoretical results on the corrugated superlattices (CSL) are given.

Photovoltage and luminescence study of stacked InAs/GaAs self-organized quantum dots

The ground and excited state excitonic transitions of stacked InAs self-organized quantum dots (QDs) in a laser diode structure are studied. The interband absorption transitions of QDs are investigated by non-destructive PV spectra, indicating that the strongest absorption is related to the excited states with a high density and coincides with the photon energy of lasing emission. The temperature and excitation (electric injection) intensity dependences of photoluminescence and electroluminescence indicate the influence of state filling effect on the luminescence of threefold stacked QDs. The results indicate that different coupling channels exist between electronic states in both vertical and lateral directions.

Theoretical Study on Inner Shell Electron Impact Excitation of Lithium

Cross sections for electron impact excitation of lithium from the ground state 1s(2)2s to the excited states 1s2s(2), 1s2p(2), 1s2snp (n = 2-5), 1s2sns (n = 3-5), 1s2pns (n = 3-5), and 1s2pnp (n = 3-5) are calculated by using a full relativistic distorted wave method. The latest experimental electron energy loss spectra for inner-shell electron excitations of lithium at a given incident electron energy of 2500 eV [Chin. Phys. Lett. 25 (2008) 3649] have been reproduced by the present theoretical investigation excellently. At the same time, the structures of electron energy loss spectra of lithium at low incident electron energy are also predicted theoretically, it is found that the electron energy loss spectra in the energy region of 55-57 eV show two-peak structures.

Analysis of the xuv photoabsorption spectrum of Au2+, Au3+, and Au4+

The photoabsorption processes of Au2+, Au3+, and Au4+ have been investigated experimentally and theoretically in the 70-127 eV region. Using the dual laser-produced plasma technique, the 4f and 5p photoabsorption spectrum has been recorded at 50 ns time delay and was found to be dominated by a great number of lines from 4f-5d, 6d and 5p-5d, 6s transitions, which have been identified by comparison with the aid of Hartree-Fock with configuration interaction calculations. The characteristic feature of the spectrum is that satellite lines from excited configurations containing one or two 6s electrons are more important than resonance lines, and with increasing ionization, satellite contributions from states with one 6s spectator electron gradually become more important than those with two 6s spectator electrons. Based on the assumption of a normalized Boltzmann distribution among the excited states and a steady-state collisional-radiative model, we succeeded in reproducing a spectrum which is in good agreement with experiment.

Theoretical calculation of photoionization cross sections of B-like ions: N2+, O3+ and F4+

There can be found some notable discrepancies with regard to the resonance structures when R-matrix calculations from the Opacity Project and other sources are compared with recent absolute experimental measurements of Bizau et al [Astron. Astrophts. 439 387 (2005)] for B-like ions N2+, O3+ and F4+. We performed close-coupling calculations based on the R-matrix formalism for the photoionizations of ions mentioned above both for the ground states and first excited states in the near threshold regions. The present results are compared with experimental ones given by Bizau et al and earlier theoretical ones. Excellent agreement is obtained between our theoretical results and the experimental photoionization cross sections. The present calculations show a significant improvement over the previous theoretical results.

The beta decay of N-21

The beta-delayed neutron and gamma energy spectra taken from the decay of neutron-rich nucleus N-21 were measured by using the beta - gamma and beta - n coincidence detection method. Thirteen new neutron groups ranging from 0.28MeV to 4.98 MeV and with a total branching ratio of 88.7 +/- 4.2% were observed and presented. One gamma transition with an energy of 1222 keV emitted from the excited state of O-21, and four gamma transitions with energies of 1674, 2397, 2780, and 3175 keV emitted from the excited states of O-20 were identified in the 3 decay chain of N-21. The beta decay half-life for N-21 is determined to be 82.9 +/- 1.9 ms. The uncertainty of half-life is much smaller than the previous result.

Theoretical analysis of xuv photoabsorption spectra of laser-produced iodine plasmas

The 4d photoabsorption spectra of I2+, I3+, and I4+ have been obtained in the 70-127 eV region with the dual laser-produced plasma technique at time delays ranging from 400 to 520 ns. With decreasing time delay, the dominant contribution to the spectra evolves from the I2+ to the I4+ ions, and each spectrum contains discrete 4d-nf transitions and a broad 4d-epsilon f shape resonance, which are identified with the aid of multiconfiguration Hartree-Fock calculations. The excited states decay by direct autoionization involving 5s or 5p electrons, and rates for the different processes and resulting linewidths were calculated. With increasing ionization, the 4d-epsilon f shape resonance become intense and broader in going from I2+ to I3+, and then vanishes at I5+. In addition, the discrete structure of the calculated spectrum of each ion gradually approaches the corresponding shape resonance position. Based on the assumption of a normalized Boltzmann distribution among the excited states and a steady-state collisional-radiative model, we reproduced spectra which are in good agreement with experiment.

Investigation of ion-atom collision dynamics through imaging techniques

The principle and technique details of recoil ion momentum imaging are discussed and summarized. The recoil ion momentum spectroscopy built at the Institute of Modern Physics (Lanzhou) is presented. The first results obtained at the setup are analyzed. For 30 keV He2+ on He collision, it is found that the capture of single electron occurs dominantly into the first excited states, and the related scattering angle results show that the ground state capture occurs at large impact parameters, while the capture into excited states occurs at small impact parameters. The results manifest the collision dynamics for the sub-femto-second process can be studied through the techniques uniquely. Finally, the future possibilities of applications of the recoil ion momentum spectroscopy in other fields are outlined.

beta-delayed neutron decay of N-21

The beta-delayed neutron and gamma spectra of neutron-rich nucleus N-21 using beta-gamma and beta-n coincidence measurements were presented in this paper. Thirteen new neutron groups ranging from 0.28 MeV to 4.98 MeV and with a total branching ratio 88.7 +/- 4.2% were observed. One gamma transition among the excited states of O-21 and foury transitions among the excited states of O-20 were identified in the beta decay chain of N-21. The ungated half-life of 83.8 +/- 2.1 ms was also determined for N-21.

Low-spin signature inversion in the pi h(9/2)circle times nu i(13/2) oblate band

Excited states in Tl-188,Tl-190 have been studied experimentally by means of in-beam gamma spectroscopy techniques, and resulted in the identification of a strongly coupled band based on the pi h(9/2) circle times nu i(13/2) configuration with oblate deformation. The oblate band in doubly odd Tl nuclei shows low-spin signature inversion. It is the first experimental observation of low-spin signature inversion for a band associated with the oblate pi h(9/2) circle times nu i(13/2) configuration.

Observation of a pi h(9/2) circle times nu i(13/2) oblate band in Tl-188

Excited states in Tl-188 have been studied experimentally using the Gd-157(Cl-35;4n) reaction at a beam energy of 170 MeV. A rotational band built on the pi h(9/2) x nu i(13/2) configuration with oblate deformation has been established for Tl-188. Based on the structure systematics of the oblate pi h(9/2) x nu i(13/2) bands in the heavier odd-odd Tl nuclei, we have tentatively proposed spin values for the new band in Tl-188. The pi h(9/2) x nu i(13/2) oblate band in Tl-188 shows low-spin signature inversion, and it can be interpreted qualitatively by the two-quasiparticle plus rotor model including a J-dependent p-n residual interaction.

State-selective electron capture for keV He2+ ions on helium collisions studied by recoil momentum spectroscopy

State-selective single electron capture cross sections are measured by recoil ion momentum spectroscopy technique for He2+ on He at 30 keV incident energy. The cross sections for capture into ground and excited states are obtained and compared to classical model calculations as well as to the quantum mechanical calculations. The experimental results are in good agreement with quantum mechanical results.

Importance of self-consistency in relativistic continuum random-phase approximation calculations

A fully consistent relativistic continuum random phase approximation (RCRPA) is constructed, where the contribution of the continuum spectrum to nuclear excitations is treated exactly by the single-particle Green's function technique. The full consistency of the calculations is achieved that the same effective Lagrangian is adopted for the ground state and the excited states. The negative energy states in the Dirac sea are also included in the single-particle Green's function in the no-sea approximation. The currents from the vector meson and photon exchanges and the Coulomb interaction in RCRPA are treated exactly. The spin-orbit interaction is included naturally in the relativistic frame. Numerical results of the RCRPA are checked with the constrained relativistic mean-field theory. We study the effects of the inconsistency, particularly the currents and Coulomb interaction in various collective multipole excitations.

Relativistic photoionization cross sections for atomic Mg

The photoionization cross sections of the ground level (3s(2) S-1(0)) of atomic Mg have been studied theoretically in the energy region between the Mg+(3s) and Mg+(3p) threshold using the fully relativistic R-matrix method. The positions and widths of resonances have also been obtained and compared with a recent experiment (Wehlitz et al 2007 J. Phys. B 40 2385). Excellent agreement is shown between our theoretical calculations and experimental measurements. In the present calculations, five Rydberg series of doubly excited states have been exhibited, i.e. 3pns P-1, 3pnd P-1, 3pns P-3, 3pnd D-3 and 3pnd P-3, where 3pnd P-3 are confirmed as the fifth series in contrast to the previous theoretical results.