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  • Computational Chemistry and Molecular Modeling  (9)
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  • 1
    Electronic Resource
    Electronic Resource
    Electronic states induced by a Ga vacancy in the GaAs1-xPx alloy (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 213-217 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Self-consistent one-electron state calculations are carried out, for the first time, for a gallium vacancy in the GaAs1-xPx alloy. The cluster model, within the framework of the multiple-scattering Xα theory, is used to calculate several charge states of the vacancy. Suitable clusters have been considered in order to simulate the phosporous concentration x in the alloy and how the nearest-neghbors configurations affect the vacancy-related levels. It is found that the defect introduces a deep energy level into the band gap which follows the host-valence band edge as x varies. The same trend in donor and acceptor levels is observed, with a very small Mott-Hubbard potential energy. © 1993 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480823
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  • 2
    Electronic Resource
    Electronic Resource
    Behavior of carriers in δ-doped quantum wells under in-plane magnetic fields (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1559-1566 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Self-consistent electronic structure calculations of δ-doped quantum wells (QW) in the presence of in-plane magnetic fields B up to 20 Tesla are carried out within the frameworks of the effective mass and the local density approximations. QWs composed of two layers of Ga1-xA1xAs, separated by a layer of GaAs with a donor δ-doped sheet in the center, are considered. The width of the GaAs layer was varied from 100 to 400 Å. It is shown that the diamagnetic shift increases with the increasing of the GaAs QW width. The magnetic field induces remarkable changes in the energy dispersions of electrons and holes, along an in-plane direction perpendicular to B. The most striking effect occurs in the nature of the band gap of these systems. We found that the valence band displays a double-maximum character instead of a single maximum at the center of the Brillouin zone. © 1996 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Electronic properties of multiple delta-doped layers in silicon and GaAs (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 667-673 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Self-consistent electronic subband structure calculations of periodic n-type delta (δ)-doped layers in Si and GaAs are performed within the local density-functional approximation. The behavior of the energy levels, potential profiles, miniband occupancies, and Fermi level position with the variation of the dopant concentration ND and the spacing between the δ-layers ds is examined for Si δ-doping in GaAs and Sb δ-doping in Si. The physical properties of these δ-doping structures show a strong dependence on ds, reflecting a transition from isolated delta-wells to superlattices as ds decreases. The crossover involving the change from a two-dimensional to three-dimensional behavior is discussed for both kinds of systems. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520859
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  • 4
    Electronic Resource
    Electronic Resource
    The noble gas atoms as impurities in siliconWork partially supported by CNPq, CAPES, and FINEP (Brazilian agencies). (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 347-351 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ground state one-electron energies have been calculated for the substitutional and interstitial helium, neon, and argon impurities in silicon by use of the self-consistent-field multiple-scattering Xα method within the framework of the Watson-sphere-terminated molecular cluster model. The substitutional noble gas atoms are found to inhibit the rebonding of the first neighbor's dangling bonds through orthogonality repulsion. The interstitial nobel gas atoms induce empty shallow levels close to the bottom of the conduction band. We tentatively relate these levels to the emission bands observed for silicon crystals implanted with helium, neon, and argon.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300732
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  • 5
    Electronic Resource
    Electronic Resource
    Ground state electronic properties of Fe-B complex pair in silicon (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 89-97 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio self-consistent-field electronic state calculations have been carried out for an interstitial-iron-substitutional-boron impurity pair complex in silicon. The calculations do not provide support for the currently accepted microscopic ionic model for the pair. Rather, we have shown that the covalent effects play a basic role in determining the physical properties of the complex.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320712
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  • 6
    Electronic Resource
    Electronic Resource
    Band structure of silicon by the self-consistent variational cellular method (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 105-113 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The self-consistent formulation of the variational cellular method has been developed in order to calculate the electronic structure of crystals with an arbitrary number of atoms per unit cell. Applications for silicon have been carried out. Silicon, chosen here as a test case, is treated as a face-centered cubic lattice with four “atoms” per unit cell by adding empty cells. The electronic charge density was taken muffin-tin, assuming a constant value in the interstitial region between the inscribed sphere and the Wigner-Seitz polyhedrum. The spherical symmetric electronic charge density in the inscribed sphere was obtained by adding a limited number of contributions of Brillouin zone states using the “mean value point theory” developed by Baldereschi and Chadi-Cohen. Our results are in good agreement with those obtained by other methods.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320714
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  • 7
    Electronic Resource
    Electronic Resource
    Interband transitions of Si δ-doped layers in p-Type GaAs (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 447-453 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The two-dimensional (2D) electron gas present in Si δ-doped layers in p-type GaAs is investigated through photoreflectance (PR) measurements performed at 300 and 77 K. The obtained spectra show oscillatory structures above the GaAs band gap which are ascribed to Franz-Keldysh oscillations. The decrease in the energy differences of the oscillations extrema with temperature indicates a reduction of the built-in electric field in the δ-doped region. The values of the electric field extracted from the experimental data are compared with those obtained from theoretical calculations based on a simultaneous self-consistent solution of the Schrödinger and Poisson equations. The agreement between theory and experiment strongly indicate that the observed oscillatory structures in the PR spectra are due to transitions to electron states of the 2D electron gas.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560382444
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  • 8
    Electronic Resource
    Electronic Resource
    Multiple scattering mass operator method for molecular orbital calculationsWork supported by the Brazilian agencies CNPq and FAPESP. (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 1165-1173 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An exchange-correlation potential model to be used in connection with the multiple scattering method is presented. Retaining the main advantages of the multiple scattering method with the Xα potential, particularly its low computational requirements, this new formalism does not require any adjustable parameter. Test calculations on the NiF64- system are reported and compared with experimental and ab initio results.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560180505
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  • 9
    Electronic Resource
    Electronic Resource
    Intersubband transition energies in quantum wells in n-Type GaAs-Alx Ga1 - xAs heterostructures (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 655-661 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Calculations of the single-particle intersubband transition energies are carried out for a two-dimensional electron gas confined in quantum well in GaAs-Alx Ga1 - x As heterostructures. A variety of samples is considered with different quantum well widths, electron densities, and aluminum concentrations. The calculations are based on a simultaneous self-consistent solution of Poisson and Schrödinger equations, including exchange-correlation effects. The results are compared with experimental data. In most cases the calculated subband energy spacings as well as the Fermi energies are in good agreement with the available experimental data. In addition, for a particular single asymmetric quantum well, the shift of the electron-hole recombination energy is calculated as a function of the two-dimensional electron density. The results emphasize the importance of the exchange-correlation effects as have been observed experimentally.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320603
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