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  • 1
    Digitale Medien
    Digitale Medien
    The use of the FEFF8 code to calculate the XANES and electron density of states of some sulfides (2001)
    Chester : International Union of Crystallography (IUCr)
    Journal of synchrotron radiation 8 (2001), S. 288-290 
    Details
    ISSN: 1600-5775
    Quelle: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Thema: Geologie und Paläontologie , Physik
    Notizen: The FEFF8 was used to calculate x-ray absorption spectra (XANES) and the local partial electron density of states (LDOS) for several sulfides: InPS4 (twice defective chalcopyrite), CdIn2S4 (normal spinel) and Tl3AsS3 (space group R3m). The calculated XANES are compared with experimental spectra. The self-consistent MT-potentials found for clusters of about 35 atoms were used to calculate XANES and LDOS for clusters of 87 atoms in the approach of full multiple scattering. In all cases the agreement of the simulated XANES and experimental ones is quite good. The theoretical LDOS agree well with the experimental x-ray emission K- and L2,3-spectra.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1107/S0909049500018938
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  • 2
    Digitale Medien
    Digitale Medien
    Effect of the degree of ordering of structural vacancies on the fine structure of the valence-band top in cubic boron nitride (1997)
    Springer
    Physics of the solid state 39 (1997), S. 955-956 
    Details
    ISSN: 1063-7834
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract The electronic energy structure of the defect system of c-BNx with ZnS-type structure is calculated in the multiple-scattering theory by the local coherent potential method. The cluster version of the MT approximation is used to calculate the crystal potential. The effect of the relaxation of the crystal lattice on the electronic structure of nonstoichiometric boron nitride c-BN0.75 is studied and a comparison is made with the electronic energy structure of c-BN in the same approximation.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1134/1.1130130
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  • 3
    Digitale Medien
    Digitale Medien
    Electronic structure of the diamondlike systems BN1−x Mex (Me = Ti, Cr, Mn, Fe, Ni, Cu) (1997)
    Springer
    Physics of the solid state 39 (1997), S. 1187-1190 
    Details
    ISSN: 1063-7834
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract The local coherent potential method is used within the framework of multiple scattering theory to calculate the electron energy structure of the diamondlike systems BN1−x Mex (Me is a 3d transition metal) with the ZnS structure. We used the cluster version of the muffin tin approximation to calculate the crystal potential. The framework of a single approximation is used to compare the electronic energy structure of ternary and binary boron-nitride systems. The width of the hybridized band of the ternary systems BN-Me (Me = Cr, Mn, Fe, Cu) is greater than in the binary system by more than 8 eV and is due to the resultant B-Me interaction.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1134/1.1130138
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  • 4
    Digitale Medien
    Digitale Medien
    Electronic band structure of In2S3 and CdIn2S4 semiconductor spinels from the data of x-ray spectroscopy and theoretical calculations (2000)
    Springer
    Physics of the solid state 42 (2000), S. 2047-2053 
    Details
    ISSN: 1063-7834
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract The electronic band structure of the chalcogenide spinels In2S3 and CdIn2S4 has been studied using the FEFF8 program. It is shown that the valence band top is formed by the S p states mixed with the In s and In p states for In2S3 or with the Cd s, Cd p, In s, and In p states for CdIn2S4. Compared to In2S3, the presence of Cd atoms in the nearest environment of S atoms in CdIn2S4 does not considerably affect the electronic band structure. In CdIn2S4 the Cd 4d states, as well as the In 4d states, form a narrow localized band shifted deep into the valence band. The theoretical results are in good agreement with the experimental x-ray photoelectron and x-ray spectra.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1134/1.1324038
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  • 5
    Digitale Medien
    Digitale Medien
    Computer simulation of the electronic structure and chemical bond in the ternary system Ti1−x AlxC (1997)
    Springer
    Physics of the solid state 39 (1997), S. 185-188 
    Details
    ISSN: 1063-7834
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract The electron energy structure of the ternary carbide system Ti-Al-C having an NaCl-type lattice is calculated by the local-coherent-potential method within the framework of multiple scattering theory. The cluster version of multiple scattering approximation is used to calculate the crystal potential. The electron energy structures of ternary and binary titanium carbide systems are compared in one approximation. The hybridized band of the ternary carbide system is 2.7 eV broader than that of the binary system, resulting from the formation of a covalent bond between Al and C. Metallic interaction takes place in the ternary system, its fraction increasing with the concentration of the 3p impurity. The energies of the chemical bond in the ternary and binary titanium carbide phases and in diamond are compared, and they are also compared with experiment.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1134/1.1130123
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  • 6
    Digitale Medien
    Digitale Medien
    Determining the lattice parameter and the single-electron model potential of the compound CdS by means of the soft x-ray absorption spectra (1998)
    Springer
    Physics of the solid state 40 (1998), S. 1965-1968 
    Details
    ISSN: 1063-7834
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract The method of determining the structure parameters of multiatomic systems, using the spectra of soft x rays (XANES) proposed earlier, is extended to the case of nonmetallic crystal bodies. This method is used to determine the lattice parameter and the empirical muffin-tin potential from the positions of maxima of single-electron origin in the sulfur K spectrum in the compound CdS.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1134/1.1130695
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  • 7
    Digitale Medien
    Digitale Medien
    XANES calculation of chalcogenide spinel CdIn2S4 (2000)
    Springer
    Physics of the solid state 42 (2000), S. 1427-1430 
    Details
    ISSN: 1063-7834
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract The shape of the x-ray K absorption spectrum of sulfur in the normal spinel CdIn2S4 is calculated using the FEFF7 program. Local densities of free electron states of S, Cd, and In are calculated in the theory of multiple scattering in the local coherent potential approximation. A comparison of the obtained results with the experimental x-ray SK spectrum demonstrates good agreement between them.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1134/1.1307046
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  • 8
    Digitale Medien
    Digitale Medien
    Electronic structure of semiconductor solutions of cadmium chalcogenides (1999)
    Springer
    Physics of the solid state 41 (1999), S. 35-36 
    Details
    ISSN: 1063-7834
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract The electronic structure of the semiconductor solid solutions CdSxSe1−x x=(0, 0.17, 0.33, 0.5, 0.67, 0.83, 1.0) is investigated. The experimental x-ray and x-ray-induced electronic spectra of sulfur in CdS are compared with computed spectra. The calculations are performed using the FEFF (Version 7) program and a package of programs that implements a cluster version of the local-coherent-potential approximation. The effect of an electron vacancy in the 1s level on the x-ray absorption spectrum is investigated. The band gap as a function of the anion concentration in the solution is estimated.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1134/1.1130724
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  • 9
    Digitale Medien
    Digitale Medien
    Two types of shape resonances in the compounds AIBiS2 (AI=Li, Na) (1992)
    Springer
    Journal of structural chemistry 33 (1992), S. 207-213 
    Details
    ISSN: 1573-8779
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Conclusions The results obtained by means of the model, in which the atoms are simulated by potential wells and only the absorbing atom and the first coordination sphere are included, are in semiquantitative agreement with experiment. In the compounds LiBiS2 and NaBiS2, together with the resonances that change into a discrete spectrum with increase in the potential, there are states that do not change into a discrete spectrum. Both types of states depend on the geometric and atomic structure of the compounds.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00781362
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  • 10
    Digitale Medien
    Digitale Medien
    X-Ray Photoelectron Spectra and Electronic Structure of Solid Solutions Based on Cubic Boron Nitride (2000)
    Springer
    Journal of structural chemistry 41 (2000), S. 948-953 
    Details
    ISSN: 1573-8779
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The electronic energy structure of substitution solid solutions based on boron nitride B 1-x NR x and BN 1-x Rx (R = C, O) (x=0.25) in a diamond-like modification of ZnS type has been investigated by the local coherent potential method in terms of multiple-scattering theory. The total and partial densities of states were calculated for each element in a solid solution. The crystalline potential was calculated using an MT approximation. The lattice parameter was chosen based on X-ray diffraction data for c-BN: 0.3615 nm. The electronic energy structures of the solid solutions and binary c-BN are compared in the framework of a single approximation. The calculated partial densities of states are compared with the experimental X-ray emission and photoelectron spectra of boron, nitrogen, and oxygen in these compounds. The calculated partial charges of electrons at the top of the valence band show that charge transfer from boron to nitrogen takes place in the solid solutions. An analysis of the electronic structures of the solid solutions of boron nitride indicates that the quasicore resonances inherent in binary c-BN are delocalized and that chemical bonding in the solid solutions of boron nitride is weakened.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1023/A:1010346620513
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