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  • 1
    Electronic Resource
    Electronic Resource
    Electronic charge distributions and correlations in highT c superconducting compounds (1989)
    Springer
    The European physical journal 77 (1989), S. 353-354 
    Details
    ISSN: 1434-6036
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract Calculations on negatively charged planar Cu n O m clusters are reported. Starting from a self-consistent field calculation within a good Gaussian-type orbital basis set, correlations are included by using the Local Ansatz. A charge analysis reveals that the Cu 3d occupation is 9.5, in close agreement with Local Spin Density calculations. The electrons in the formal ((CuO2)2−) n entities are delocalized between Cu and O sites and strongly correlated. Our findings do not agree with the assumption of localized Cu2+ spins which lead to thet-J model. Spin correlations indicate strong short-range antiferromagnetic order even when additional electrons are removed. For them, there is no difference between O and Cu sites.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01453781
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic correlations with inclusion of one-particle operators (1992)
    Springer
    The European physical journal 89 (1992), S. 63-69 
    Details
    ISSN: 1434-6036
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract When dealing with electronic correlations, the latter are often treated without considering changes in the one-particle density. This is a good approximation in systems in which electronic correlations are sufficiently weak, but it is not justified any longer when they become strong. The treatment of electronic correlations within the local ansatz is generalized by the inclusion of one-particle operators. Nonorthogonalized local operators are used for their description. The generalized scheme allows also for an improvement of self-consistent field calculations by including the effects of a larger basis set via one-particle operators.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01320830
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  • 3
    Electronic Resource
    Electronic Resource
    Study of the interaction between two electrons in the single band Hubbard model (1988)
    Springer
    The European physical journal 72 (1988), S. 429-432 
    Details
    ISSN: 1434-6036
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract A single-band Hubbard model has been investigated for two case (1) the 1-D Hubbard ring, (2) the 2-D Hubbard square lattice on a torus. In both cases it is found that the interaction between two electrons is always repulsive in the limit of infiniteU. In 1-D, the pair correlation function is naturally similar to that of spin-less fermions, whilst in 2-D it is quite different.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01314522
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  • 4
    Electronic Resource
    Electronic Resource
    Towards an understanding of the electronic structure of mott-insulating transition metal oxides (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 187-194 
    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: Due to suggestions that Self Interaction Corrections (SIC), gradient corrections, and short-range electron-electron interactions in the Local (Spin) Density Approximation (L(S)DA) scheme may significantly influence the computed electronic structure for the Mott-insulating (MI) transition metal oxides (TMOS), a comparative study has been made of Hartree Fock (HF) and L(S)DA computations for NiO. Since HF lacks electronic correlation, it overestimates band width (in conductors) and/or band gaps (in insulators). It gives the band gap for NiO two times larger than that in experiment, while LSDA gives the gap one order of magnitude smaller than the experimental value. We demonstrate that the HF results are consistent with some previously believed to be well-understood experiments, while the L(S)DA results are not. It is suggested that HF may offer a better reference state for the development of a LSDA scheme. © 1993 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480821
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  • 5
    Electronic Resource
    Electronic Resource
    Topological analysis of the charge density of solids: bcc sodium and lithium (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 287-293 
    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: Studies of electronic structure of solids have concentrated mainly on Hilbert space properties such as energy-band structures and density of states, as well as some properties that can be reduced from them. Here, we report application of the topological charge density analysis to crystals. It is found that the pseudoatoms (or nonnuclear attractors, which are charge accumulations in nonnuclear regions), first found in Li2, exist in solid lithium and sodium as well. In the former, the pseudoatoms form a connected network; in the latter, they are separated from one another. Although such networks obey the space group symmetry of the corresponding crystal, their existence is an intrinsic property of a specific crystal. © 1993 John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480503
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  • 6
    Electronic Resource
    Electronic Resource
    On the role of doping in high-Tc superconductorsThis work was partly supported by the US Office of Naval Research, and partly by the Natural Science and Engineering Research Council of Canada. (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 687-693 
    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: High-Tc superconductors (HTSCS) are usually obtained by doping electron donors or acceptors into parent materials. The actual role played by doping is still uncertain with various interpretations. The present electronic structure study provides some hints which may help to solve the mystery. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520861
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  • 7
    Electronic Resource
    Electronic Resource
    Comparison study of the electronic structure of high-TC superconductors (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 189-195 
    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: Transition metal oxides (TMOS), which include the high-Tc superconductors (HTSC), are materials with electronic structures which are difficult to calculate because of the narrow d-bands of the transition metal elements and the strong electronic correlation among those d-electrons. For a full understanding of the electronic structure of HTSC materials two kinds of approaches, LDA and HF, are carried out for the typical parent material of the HTSCS, SrCuO2. © 1995 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560560819
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