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2000 (1)
1Author    M. Dietrich, A. Burchard, D. Degering, M. Deicher, J. Kortus, R. Magerle, A. Möller, V. Samokhvalov, S. Unterricker, R. ViandenRequires cookie*
 Title    Quadrupole Interaction in Ternary Chalcopyrite Semiconductors: Experiments and Theory  
 Abstract    Electric field gradients have been measured at substitutional lattice sites in ternary semiconduc-tors using Perturbed 7-7 Angular Correlation spectroscopy (PAC). The experimental results for A I B III C 2 chalcopyrite structure compounds and • A 1I B2 C4 1 defect chalcopyrites are compared with ab-initio calculations. The latter were carried out with the WIEN code that uses the Full Poten-tial Linearized Augmented Plane Wave method within a density functional theory. The agreement between experiment and theory is in most cases very good. Furthermore, the anion displacements in AgGaX 2 -compounds (X: S, Se, Te) have been determined theoretically by determining the minimum of the total energy of the electrons in an elementary cell. 
  Reference    Z. Naturforsch. 55a, 256—260 (2000); received September 11 1999 
  Published    2000 
  Keywords    Quadrupole Interaction, Chalcopyrite Semiconductors, First Principles Calculations, Perturbed Angular Correlations, Structure Parameters 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0256.pdf 
 Identifier    ZNA-2000-55a-0256 
 Volume    55