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  • 1
    Electronic Resource
    Electronic Resource
    Density of states due to donor-pair molecules in three- and two-dimensional semiconductor systems (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 517-524 
    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 density of states is calculated for a random distribution of donor-pairs of hydrogenlike impurities in three- and two-dimensional systems. Recent investigations of the hydrogen molecule in the alternant-molecular-orbital approximation are here extended. We found that the lowest excited state 1Σu (i.e., H+H-), which is optically connected to the ground state, plays a relevant role in the absorption spectra of semiconductor systems.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560410313
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  • 2
    Electronic Resource
    Electronic Resource
    On the possibility of negative U systems for transition metals impurities in semiconductors (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 73-78 
    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: Using the Haldane-Anderson formalism we study the possibility of obtaining a negative U system for transition metal impurities in semiconductors. We propose, even without including electron-lattice interaction, the occurrence of negative-U as a consequence of the impurity-host hybridization to explain why some oxidation states would be missing in these systems.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320710
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  • 3
    Electronic Resource
    Electronic Resource
    Metal - insulator transition in fullerides: K3C60 versus Na3C60 (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 217-219 
    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: This contribution is concerned with the occurrence of metallic character in K-doped systems and the non-occurrence in Na-doped systems. An N-fold degenerate Hubbard model in the Gutzwiller approximation, previously presented by Jian Ping Lu, is utilized to discuss the metal-insulator transitions observed in these alkali-doped fullerides. The parameters used are derived from INDO calculations in the molecular cluster approach. © 1995 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560823
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  • 4
    Electronic Resource
    Electronic Resource
    A theoretical study to a polarization catastrophe in doped semiconductors (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 411-418 
    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: A theoretical prediction of the absorption spectra in n-doped semiconductors due to donor pairs is extended further to investigate its contribution to the refractive index of phosphorus-doped silicon. Such a contribution yields a polarization catastrophe at the metal-nonmetal transition. The alternant molecular orbital with a many-valley character of the host material is used in the calculation. The results show good agreement with experiments.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560382441
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