Energy spectra of two-electron two-dimensional quantum dots confined by elliptical and bowl-like potentials

The laterally confining potential of quantum dots (QDs) fabricated in semiconductor heterostructures is approximated by an elliptical two-dimensional harmonic-oscillator well or a bowl-like circular well. The energy spectrum of two interacting electrons in these potentials is calculated in the effective-mass approximation as a function of dot size and characteristic frequency of the confining potential by the exact diagonalization method. Energy level crossover is displayed according to the ratio of the characteristic frequencies of the elliptical confinement potential along the y axis and that along the x axis. Investigating the rovibrational spectrum with pair-correlation function and conditional probability distribution, we could see the violation of circular symmetry. However, there are still some symmetries left in the elliptical QDs. When the QDs are confined by a "bowl-like" potential, the removal of the degeneracy in the energy levels of QDs is found. The distribution of energy levels is different for the different heights of the barriers. (C) 2003 American Institute of Physics.

INTERVALLEY-GAMMA-CHI DEFORMATION POTENTIALS IN III-V ZINCBLENDE AND SI SEMICONDUCTORS BY AB-INITIO PSEUDOPOTENTIAL CALCULATIONS

Intervalley GAMMA - X deformation potential constants (IVDP's) have been calculated by first principle pseudopotential method for the III-V zincblende semiconductors AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs and InSb. As a prototype crystal we have also carried out calculations on Si. When comparing the calculated IVDP's of LA phonon for GaP, InP and InAs and LO phonon for AlAs, AlSb, GaAs, GaSb and InSb with a previous calculation by EPM in rigid approximation, good agreements are found. However, our ab initio pseudopotential results of LA phonon for AlAs, AlSb, GaAs, GaSb and InSb and LO phonon for GaP, InP and InAs are about one order of magnitude smaller than those obtained by EPM calculations, which indicate that the electron redistributions upon the phonon deformations may be important in affecting GAMMA - X intervalley shatterings for these phonon modes when the anions are being displaced. In our calculations the phonon modes of LA and LO at X point have been evaluated in frozen phonon approximation. We have obtained, at the same time, the LAX and LOX phonon frequencies for these materials from total energy calculations. The calculated phonon frequencies agree very well with experimental values for these semiconductors.

INTERVALLEY GAMMA-CHI DEFORMATION POTENTIALS IN III-V ZINCBLENDE SEMICONDUCTORS BY ABINITIO PSEUDOPOTENTIAL CALCULATIONS

Intervalley GAMMA-X deformation-potential constants (IVDP's) have been calculated by use of a first-principles pseudopotential method for the III-V zinc-blende semiconductors AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, and InSb. When the calculated IVDP's of LA phonons for GaP, InP, and InAs and of LO phonons for AlAs, AlSb, GaAs, GaSb, and InSb are compared with results of a previous calculation that used the empirical pseudopotential method (EPM) and a rigid-ion approximation, good agreement is found. However, our ab initio pseudopotential results on IVDP's of LA phonons for AlAs, AlSb, GaAs, GaSb, and InSb and of LO phonons for GaP, InP, and InAs are about one order of magnitude smaller than those obtained by use of EPM calculations, indicating that the electron redistribution accompanying crystal-lattice deformation has a significant effect on GAMMA-X intervalley scattering for these phonon modes when the anions are being displaced. In our calculations the LA- and LO-phonon modes at the X point have been evaluated in the frozen-phonon approximation. We have also obtained the LAX- and LOX-phonon frequencies for these materials from total-energy calculations, which agree very well with experimental values for these semiconductors. We have also calculated GAMMA-X hole-phonon scattering matrix elements for the top valence bands in these nine semiconductors, from which the GAMMA-X IVDP's of the top valence bands for the longitudinal phonons and transverse phonons are evaluated, respectively.

On the soft wall guiding potentials in realistic quantum waveguides

A transfer matrix method is presented for the study of electron conduction in a quantum waveguide with soft wall lateral confinement. By transforming the two-dimensional Schrodinger equation into a set of second order ordinary differential equations, the total transfer matrix is obtained and the scattering probability amplitudes are calculated. The proposed method is applied to the evaluation of the electron transmission in two types of cavity structure with finite-height square-well confinement. The results obtained by our method, which are found to be in excellent agreement with those from another transfer matrix method, suggest that the infinite square-well potential is a good approximation to finite-height square-well confinement for electrons propagating in the ground transverse mode, but softening of the walls has an obvious effect on the electron transmission and mode-mixing for propagating in the excited transverse mode. (C) 1996 American Institute of Physics.

Consistent nucleon-nucleon potentials and three-body forces

We construct microscopic three-nucleon forces consistent with the Bonn and Nijmegen two-nucleon potentials, and including , Roper, and nucleon-antinucleon excitations. Recent results for the choice of the meson parameters are discussed. The forces are used in Brueckner calculations and the saturation properties of nuclear matter are determined.

New parameters of many-body potentials: studying the thermal and mechanical properties of noble metals

New parameters of nearest-neighbor EAM (1N-EAM), n-th neighbor EAM (NN-EAM), and the second-moment approximation to the tight-binding (TB-SMA) potentials are obtained by fitting experimental data at different temperatures. In comparison with the available many-body potentials, our results suggest that the 1N-EAM potential with the new parameters is the best description of atomic interactions in studying the thermal expansion of noble metals. For mechanical properties, it is suggested that the elastic constants should be calculated in the experimental zero-stress states for all three potentials. Furthermore, for NNEAM and TB-SMA potentials, the calculated results approach the experimental data as the range of the atomic interaction increases from the first-neighbor to the sixth-neighbor distance.

Electron affinities and ionization potentials of 4d and 5d transition metal atoms by CCSD(T), MP2 and density functional theory

The electron affinities and ionization potentials of 4d and 5d transition metal atoms were studied by CCSD(T), MP2 and density functional methods. The calculated results indicate that density functional method B3LYP has the best overall performance in predicting both electron affinity and ionization potential. SVWN gives largest IP and EA for 4d and 5d atoms. For the two basis sets used in this study, LANL2DZ and SDD, the performance of B3LYP/SDD combination is better than B3LYP/LANL2DZ, in particular for electron affinity calculation.

STRUCTURE-PROPERTY RELATIONSHIP BETWEEN HALF-WAVE POTENTIALS OF ORGANIC-COMPOUNDS AND THEIR TOPOLOGY

A significant correlation was found between half-wave potentials of organic compounds and their topological indices, A(x1), A(x2), and A(x3). The simplicity of calculation of the index from the connectivity in the molecular skeleton, together with the significant correlation, indicates its practical value. Good results have been obtained by using them to predict the half-wave potentials of some organic compounds.

STUDY ON DEPOSITION POTENTIALS OF LITHIUM AND SODIUM-IONS AND DEPOLARIZATION IN BINARY CHLORIDE

Deposition potentials of Lithium and Sodium ions have been measured in binary chloride systems (LiCl-KCl, NaCl-KCl) by I-V curve method, to provide a theoretical base for preparing high purity Al-Li alloy by electrolysis in molten salt. The changes of free energy and enthalpy were calculated in terms of depolarization values on Al cathode. Thermodynamic meaning of depolarization was discussed in details and the empirical relation between binary alloy type and depolarization type was proposed. It is shown for the first time that the presence of a third element in Al-Li alloy can strengthen depolarization of Li ion at Al alloy cathode and give foundation for preparing high purity Al-Li-M ternary alloy. The effect of LiCl concentration on deposition potentials of Li ion at Al cathode in KCl-LiCl melt was studied and average active coefficient of LiCl was obtained.