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'Electronic structure' in keywords Facet   Publication Year 1996  [X]
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1Author    Dirk Johrendt, Albrecht MewisRequires cookie*
 Title    The Electronic Structure o f Ternary Transition Metal Pnictides. I. AlBo-Variants  
 Abstract    The electronic structure and bonding of some ternary AlB2-type compounds AMX (A=2a-, X=5b-element, M=transition metal) were studied by means of Extended-Hückel and TB-LMTO-ASA calculations. Previous geometric stability criteria of the AIB2 structure have been extended, and reasons for some structural peculiarities and distortions are given. A simple orbital interaction scheme based on local symmetry is used as starting point to investigate the electronic properties of these compounds, whereas the band structures of the ZrBeSi-type SrPdAs and the Peierls-distorted variants CaPdAs and BaPdP are described in more detail. The results of calculations and resistivity measurements are discussed within the scope of Zintl's concept under consideration of the transition metal d-orbitals. It turns out that these solids can be described as metallic Zintl compounds. 
  Reference    Z. Naturforsch. 51b, 655—664 (1996); eingegangen am 6. November 1995 
  Published    1996 
  Keywords    Ternary Pnictides, Electronic Structure, Stability Criteria, Zintl Concept 
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 TEI-XML for    default:Reihe_B/51/ZNB-1996-51b-0655.pdf 
 Identifier    ZNB-1996-51b-0655 
 Volume    51 
2Author    StadeS. Nunes, S. Sulaiman, N. Sahoo, T. P. Das, M. Frank, W. Kreische, K. B. NielsenRequires cookie*
 Title    Study of the Location of Implanted Fluorine Atoms in Silicon and Germanium through Their Nuclear Quadrupole Interactions  
 Abstract    Time Differential Perturbed Angular Distribution (TDPAD) measurements of the nuclear quadrupole hyperfine parameters for 19 F* implanted into amorphous, polycrystalline and crys-talline silicon and germanium are reported and reviewed. Two signals are observed in the crystalline materials (« 35 and 23 MHz in silicon, % 33 and 27 MHz in germanium) while only one is detected in the amorphous and polycrystalline samples (ä22 MHz in silicon, «27 in germanium). Impurity sites in these materials were modeled using a Hartree-Fock cluster procedure. The Intrabond, Antibond, and Substitutional sites in the bulk were studied in both silicon and germanium. The ATOP and Intrabond Surface sites were also studied in silicon and the results extended to germa-nium. Lattice relaxation effects were incorporated by employing a geometry optimization method to obtain minimum energy configurations for the clusters modelling each site. The electronic wave functions were obtained for each optimized cluster by applying Unresctricted Hartree-Fock theory, and these wave functions were used to calculate the nuclear quadrupole hyperfine parameters at the site of the fluorine nucleus. Comparison of the theoretical hyperfine parameters to the experimental values indicates that 19 F* located in the Intrabond and Intrabond surface sites could readily explain the higher frequency signal that has been observed. 19 F* in the Antibond and the surface ATOP sites yield hyperfine parameters consistent with the low frequency signal observed in the crystalline materials and the single signal observed in the amorphous (or polycrystalline) materials. Examina-tion of these two sites, in view of other available experimental evidence including the temperature dependence of the TDPAD signals, leads to the conclusion that the lower frequency signal is due to 19 F* implants which have come to rest at the site of dangling bonds in the bulk. These dangling bonds are created as a result of damage generated in the individual collision cascades during the implantation process. 
  Reference    Z. Naturforsch. 51a, 560—564 (1996); received December 12 1995 
  Published    1996 
  Keywords    Semiconductors, Impurities, Electronic structure, Hartree-Fock, Electric field gradient 
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 TEI-XML for    default:Reihe_A/51/ZNA-1996-51a-0560.pdf 
 Identifier    ZNA-1996-51a-0560 
 Volume    51 
3Author    H. M. Petrilli, M. Marszalek, H. SaitovitchRequires cookie*
 Title    Study of the EFG Trends in Zr 2 T (T = Fe, Co, Ni) Intermetallic Compounds  
 Abstract    We use the linear muffin-tin orbital formalism, in the atomic sphere approximation, to investigate the trends of the electric field gradient (EFG) at the nucleus for the non-equivalent sites in Zr 2 T (T = Fe, Co and Ni) intermetallic compounds. As all those compounds crystallize in the same C16 crystallographic structure, they offer a rare opportunity to investigate electronic structure effects coming from transition metals on the EFG at Zr site. Those results are compared with EFG values obtained from quadrupole coupling constant measurements performed with the time differential perturbed angular correlation (TDPAC) technique, using the 181 Ta probe. 
  Reference    Z. Naturforsch. 51a, 537—543 (1996); received February 13 1996 
  Published    1996 
  Keywords    Electric Field Gradient, Intermetallic Compounds, LMTO-ASA, Electronic Structure, Nuclear Quadrupole Interactions 
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 TEI-XML for    default:Reihe_A/51/ZNA-1996-51a-0537.pdf 
 Identifier    ZNA-1996-51a-0537 
 Volume    51