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  • 1
    Digitale Medien
    Digitale Medien
    Electronic structure of helium-trapped vacancy in aluminum using multiple scattering Xα method (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 679-685 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The self-consistent multiple scattering Xα (MSXα) method is used to arrive at the electronic structure of a helium-trapped vacancy in aluminum using a cluster model. The calculated orbital energies, electron density, and charge distributions are compared with the available theoretical results. It is shown that helium trapping causes the reshuffling and upward movement of the cluster levels (with vacancy).
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560350508
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  • 2
    Digitale Medien
    Digitale Medien
    Transforming Gaussians into Wannier functions using inversion of cyclic matrix (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 703-708 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: One-dimensional Gaussians are transformed into orthonormalized atomic orbitals (OAOS) using the inverse of the cyclic overlap matrix. During that process it was found that these OAOS are nothing but the Wannier functions and have properties similar to the Wannier functions obtained by Wannier himself from Gaussians using a different method. The present method gives rise to a better Wannier function with less distortion.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560400512
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    Electronic structure of Al, P, S, and Cl impurities in silicon (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 58 (1996), S. 383-388 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We report a fully self-consistent investigation of the electronic structure, relation between charge transfer and electronegativity, bonding characteristics, and alloying of Al, P, S, and Cl with silicon. The present study indicates that the charge transfer from the host Si atoms to the central impurity atom increases with electronegativity of the impurity element. The bonding between host Si atoms and the impurity atoms is ionic in nature. © 1996 John Wiley & Sons, Inc.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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