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  • Density functional theory  (1)
  • PACS: 74.72.Hs; 78.60.Hk; 79.20.Hx  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Electron beam induced structural changes in Bi2Sr2CaCu2O8+x studied by cathodoluminescence microscopy and secondary electron emission (1997)
    Springer
    Applied physics 64 (1997), S. 361-366 
    Details
    ISSN: 1432-0630
    Keywords: PACS: 74.72.Hs; 78.60.Hk; 79.20.Hx
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: 2 Sr2CaCu2O8+x superconducting ceramics have been irradiated in the scanning electron microscope (SEM), and the irradiation-induced effects investigated by cathodoluminescence (CL), secondary electron emission (SEE) and X-ray microanalysis. Electron beam irradiation causes a slight Bi depletion and an inhomogeneous Ca distribution. A higher CL intensity emission is found in the irradiated areas, where besides an enhancement of the oxygen content related 2. 4 eV band, another CL bands probably related to new non-superconducting phases induced by irradiation can be observed. SEE yield measurements allow to detect an oxygen depleted region surrounding the irradiated areas. X-ray microanalysis shows that this intermediate region retains the cationic composition of the unaffected material. CL spectra from bright zones inside the same area also show a dominant 2. 4 eV emission band, which supports its relation with oxygen deficiency or rearrangement in high- superconductors.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s003390050491
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  • 2
    Electronic Resource
    Electronic Resource
    Towards an order-N DFT method (1998)
    Springer
    Theoretical chemistry accounts 99 (1998), S. 391-403 
    Details
    ISSN: 1432-2234
    Keywords: Key words: Linear scaling ; Density functional theory ; ADF program
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract. One of the most important steps in a Kohn-Sham (KS) type density functional theory calculation is the construction of the matrix of the KS operator (the “Fock” matrix). It is desirable to develop an algorithm for this step that scales linearly with system size. We discuss attempts to achieve linear scaling for the calculation of the matrix elements of the exchange-correlation and Coulomb potentials within a particular implementation (the Amsterdam density functional, ADF, code) of the KS method. In the ADF scheme the matrix elements are completely determined by 3D numerical integration, the value of the potentials in each grid point being determined with the help of an auxiliary function representation of the electronic density. Nearly linear scaling for building the total Fock matrix is demonstrated for systems of intermediate size (in the order of 1000 atoms). For larger systems further development is desirable for the treatment of the Coulomb potential.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s002140050353
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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